mp-14070: RbAlO2 (cubic, Fd-3m, 227)

material

RbAlO₂

ID:

mp-14070

DOI:

10.17188/1189918

Electronic Structure
Phonon Dispersion
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Dielectric Properties
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Rubidium aluminium oxide

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering Unknown
Formation Energy / Atom -2.878 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 3.59 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 3.372 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin Fd3m [227]
Hall F 4d 2 3 1d
Point Group m3m
Crystal System cubic

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States

Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

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FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
Mg (mp-153)	<0 0 1>	<1 1 1>	0.000	114.0
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.001	186.2
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.001	65.8
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.001	93.1
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.003	186.2
Ni (mp-23)	<1 1 0>	<1 1 0>	0.006	279.4
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.010	65.8
GaSe (mp-1943)	<0 0 1>	<1 1 1>	0.010	114.0
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.011	93.1
MoS₂ (mp-1434)	<0 0 1>	<1 1 1>	0.015	114.0
WS₂ (mp-224)	<0 0 1>	<1 1 1>	0.015	114.0
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.019	329.2
Cu (mp-30)	<1 0 0>	<1 0 0>	0.024	65.8
YVO₄ (mp-19133)	<0 0 1>	<1 0 0>	0.034	263.4
AlN (mp-661)	<1 0 1>	<1 0 0>	0.036	197.5
Ge (mp-32)	<1 0 0>	<1 0 0>	0.039	65.8
Al (mp-134)	<1 0 0>	<1 0 0>	0.042	65.8
TeO₂ (mp-2125)	<1 1 0>	<1 0 0>	0.042	197.5
C (mp-66)	<1 0 0>	<1 0 0>	0.042	329.2
Ge (mp-32)	<1 1 0>	<1 1 0>	0.045	93.1
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.046	329.2
MgO (mp-1265)	<1 1 0>	<1 1 0>	0.046	279.4
SiC (mp-8062)	<1 0 0>	<1 0 0>	0.047	329.2
Al (mp-134)	<1 1 0>	<1 1 0>	0.048	93.1
Al (mp-134)	<1 1 1>	<1 1 1>	0.049	114.0
TiO₂ (mp-390)	<0 0 1>	<1 0 0>	0.051	131.7
GdScO₃ (mp-5690)	<1 0 0>	<1 1 0>	0.059	93.1
BN (mp-984)	<1 0 1>	<1 0 0>	0.059	263.4
TbScO₃ (mp-31119)	<0 1 0>	<1 0 0>	0.068	131.7
TeO₂ (mp-2125)	<1 0 0>	<1 1 0>	0.069	279.4
MgF₂ (mp-1249)	<1 1 0>	<1 1 0>	0.078	186.2
DyScO₃ (mp-31120)	<0 1 0>	<1 0 0>	0.082	131.7
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.086	65.8
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.086	65.8
TbScO₃ (mp-31119)	<1 0 0>	<1 1 0>	0.087	93.1
SiO₂ (mp-6930)	<1 0 1>	<1 1 0>	0.090	279.4
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.098	93.1
KTaO₃ (mp-3614)	<1 1 0>	<1 1 0>	0.099	93.1
MgAl₂O₄ (mp-3536)	<1 0 0>	<1 0 0>	0.099	65.8
LiF (mp-1138)	<1 1 1>	<1 1 1>	0.102	114.0
KTaO₃ (mp-3614)	<1 1 1>	<1 1 1>	0.103	114.0
PbS (mp-21276)	<1 0 0>	<1 0 0>	0.113	329.2
MgAl₂O₄ (mp-3536)	<1 1 0>	<1 1 0>	0.113	93.1
ZnO (mp-2133)	<1 0 0>	<1 0 0>	0.117	263.4
MgAl₂O₄ (mp-3536)	<1 1 1>	<1 1 1>	0.118	114.0
C (mp-48)	<1 0 1>	<1 0 0>	0.119	263.4
BaTiO₃ (mp-5986)	<1 0 1>	<1 1 0>	0.119	93.1
DyScO₃ (mp-31120)	<1 0 0>	<1 1 0>	0.126	93.1
DyScO₃ (mp-31120)	<1 0 1>	<1 0 0>	0.126	329.2
NaCl (mp-22862)	<1 0 0>	<1 0 0>	0.132	65.8

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
117	80	80	0	0	0
80	117	80	0	0	0
80	80	117	0	0	0
0	0	0	74	0	0
0	0	0	0	74	0
0	0	0	0	0	74

Compliance Tensor Sij (10^-12Pa^-1)
19	-7.7	-7.7	0	0	0
-7.7	19	-7.7	0	0	0
-7.7	-7.7	19	0	0	0
0	0	0	13.6	0	0
0	0	0	0	13.6	0
0	0	0	0	0	13.6

Shear Modulus G_V 52 GPa	Bulk Modulus K_V 92 GPa
Shear Modulus G_R 34 GPa	Bulk Modulus K_R 92 GPa
Shear Modulus G_VRH 43 GPa	Bulk Modulus K_VRH 92 GPa
Elastic Anisotropy 2.63	Poisson's Ratio 0.30

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
2.79	-0.00	0.00
-0.00	2.79	0.00
0.00	0.00	2.79

Dielectric Tensor ε_ij (total)
24.01	-0.00	-0.00
-0.00	24.01	-0.00
-0.00	-0.00	24.01

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

2.79

Polycrystalline dielectric constant ε_poly
(total)

24.01

Refractive Index n

1.67

Potentially ferroelectric?

True

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
CsMgPO₄ (mp-18329)	0.6681	0.000	4
CsLiSO₄ (mp-6597)	0.6952	0.003	4
CsAlSiO₄ (mp-561457)	0.7028	0.000	4
CuCSN (mp-559044)	0.6130	0.159	4
CuCSN (mp-672285)	0.6219	0.160	4
SiO₂ (mp-1021503)	0.3216	0.392	2
SiO₂ (mp-7087)	0.2935	0.012	2
PtO₂ (mp-20119)	0.3248	0.789	2
Cs₂Se (mp-1011697)	0.3248	0.308	2
Zr₂O (mp-10735)	0.3248	0.227	2
CsScO₂ (mp-754826)	0.0007	0.000	3
CsNbN₂ (mp-8978)	0.0005	0.008	3
CsAlO₂ (mp-14069)	0.0005	0.000	3
RbGaO₂ (mp-754596)	0.0003	0.000	3
RbFeO₂ (mp-772592)	0.0004	0.089	3

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points 28	U Values --
Pseudopotentials VASP PAW: O Al Rb_sv	Final Energy/Atom -6.1731 eV
Corrected Energy -52.1940 eV How do we arrive at this value? -52.1940 eV = -49.3849 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	5.06 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	5.07 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	7.06 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	7.07 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	2.00 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

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ICSD IDs

28373

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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

RbAlO2

ID:

mp-14070

DOI:

10.17188/1189918

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

Vibrational Properties

Phonon dispersion

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

RbAlO₂

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)