mp-553243: YBi2BrO4 (tetragonal, P4/mmm, 123)

material

YBi₂BrO₄

ID:

mp-553243

DOI:

10.17188/1267606

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

Tags: Dibismuth yttrium tetraoxide bromide

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 Non-magnetic
Formation Energy / Atom -2.352 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 7.53 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 1.335 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 P4/mmm [123]
Hall -P 4 2
Point Group 4/mmm
Crystal System tetragonal

Band Structure

Density of States

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

sign indicates spin ↑ ↓

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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3 eV

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]
Ni (mp-23)	<1 0 0>	<0 0 1>	0.001	61.5
SiC (mp-8062)	<1 0 0>	<0 0 1>	0.001	76.8
Ag (mp-124)	<1 0 0>	<0 0 1>	0.001	138.3
ZnTe (mp-2176)	<1 0 0>	<0 0 1>	0.011	76.8
CdSe (mp-2691)	<1 0 0>	<0 0 1>	0.016	76.8
CsI (mp-614603)	<1 0 0>	<0 0 1>	0.017	61.5
Ag (mp-124)	<1 1 1>	<1 0 1>	0.017	119.1
InAs (mp-20305)	<1 0 0>	<0 0 1>	0.018	76.8
NdGaO₃ (mp-3196)	<1 1 0>	<0 0 1>	0.020	61.5
CaF₂ (mp-2741)	<1 1 1>	<1 0 1>	0.021	158.8
ZrO₂ (mp-2858)	<0 0 1>	<0 0 1>	0.021	138.3
Ga₂O₃ (mp-886)	<1 0 -1>	<1 1 1>	0.022	270.1
TePb (mp-19717)	<1 1 0>	<1 0 0>	0.029	183.1
Au (mp-81)	<1 0 0>	<0 0 1>	0.030	138.3
Bi₂Se₃ (mp-541837)	<0 0 1>	<1 0 0>	0.032	256.3
GaSb (mp-1156)	<1 0 0>	<0 0 1>	0.032	76.8
TiO₂ (mp-2657)	<1 0 1>	<1 1 0>	0.033	51.8
MgF₂ (mp-1249)	<0 0 1>	<0 0 1>	0.034	199.7
GaP (mp-2490)	<1 1 1>	<1 0 1>	0.044	158.8
CaF₂ (mp-2741)	<1 1 0>	<0 0 1>	0.045	215.1
GaP (mp-2490)	<1 1 0>	<0 0 1>	0.051	215.1
Au (mp-81)	<1 1 1>	<1 0 1>	0.052	119.1
SrTiO₃ (mp-4651)	<0 0 1>	<0 0 1>	0.052	30.7
WS₂ (mp-224)	<0 0 1>	<0 0 1>	0.055	169.0
MoS₂ (mp-1434)	<0 0 1>	<0 0 1>	0.055	169.0
PbSe (mp-2201)	<1 0 0>	<0 0 1>	0.060	76.8
WS₂ (mp-224)	<1 0 1>	<1 1 1>	0.061	324.1
CaF₂ (mp-2741)	<1 0 0>	<0 0 1>	0.064	30.7
LiTaO₃ (mp-3666)	<0 0 1>	<1 0 1>	0.074	278.0
WS₂ (mp-224)	<1 1 0>	<1 1 0>	0.076	155.4
Cu (mp-30)	<1 1 0>	<1 0 1>	0.079	238.3
LiAlO₂ (mp-3427)	<0 0 1>	<0 0 1>	0.079	138.3
BaF₂ (mp-1029)	<1 1 0>	<1 0 1>	0.080	278.0
TiO₂ (mp-2657)	<1 1 1>	<1 1 0>	0.081	207.1
C (mp-66)	<1 1 0>	<1 0 1>	0.083	238.3
BN (mp-984)	<1 0 1>	<0 0 1>	0.086	199.7
TiO₂ (mp-2657)	<1 0 0>	<1 0 0>	0.088	109.8
Fe₂O₃ (mp-24972)	<0 0 1>	<1 0 1>	0.095	278.0
CdS (mp-672)	<0 0 1>	<1 0 0>	0.097	256.3
YAlO₃ (mp-3792)	<0 1 1>	<1 0 0>	0.100	146.5
YAlO₃ (mp-3792)	<1 1 0>	<0 0 1>	0.103	276.5
LiGaO₂ (mp-5854)	<0 1 0>	<1 0 1>	0.105	198.5
LiAlO₂ (mp-3427)	<1 0 0>	<1 0 0>	0.112	292.9
GdScO₃ (mp-5690)	<0 1 1>	<0 0 1>	0.116	276.5
Mg (mp-153)	<0 0 1>	<0 0 1>	0.118	169.0
MgF₂ (mp-1249)	<1 0 0>	<1 0 1>	0.118	158.8
GaP (mp-2490)	<1 0 0>	<0 0 1>	0.118	30.7
SrTiO₃ (mp-4651)	<1 1 0>	<0 0 1>	0.119	61.5
TiO₂ (mp-2657)	<1 1 0>	<0 0 1>	0.121	291.9
GaN (mp-804)	<1 1 1>	<1 1 1>	0.136	216.1

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
158	81	27	0	0	0
81	158	27	0	0	0
27	27	75	0	0	0
0	0	0	19	0	0
0	0	0	0	19	0
0	0	0	0	0	78

Compliance Tensor Sij (10^-12Pa^-1)
8.8	-4.3	-1.6	0	0	0
-4.3	8.8	-1.6	0	0	0
-1.6	-1.6	14.5	0	0	0
0	0	0	51.6	0	0
0	0	0	0	51.6	0
0	0	0	0	0	12.8

Shear Modulus G_V 40 GPa	Bulk Modulus K_V 73 GPa
Shear Modulus G_R 30 GPa	Bulk Modulus K_R 58 GPa
Shear Modulus G_VRH 35 GPa	Bulk Modulus K_VRH 66 GPa
Elastic Anisotropy 2.09	Poisson's Ratio 0.27

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
TmBi₂BrO₄ (mp-546350)	0.0634	0.000	4
DyBi₂BrO₄ (mp-552992)	0.0133	0.000	4
ErBi₂BrO₄ (mp-546621)	0.0425	0.000	4
HoBi₂BrO₄ (mp-546625)	0.0514	0.000	4
TbBi₂BrO₄ (mp-549475)	0.0653	0.000	4
RbZn₄P₃ (mp-975140)	0.3151	0.000	3
RbCu₄S₃ (mp-1025519)	0.2792	0.000	3
Bi₃BrO₄ (mp-866311)	0.2203	0.000	3
CsCu₄Se₃ (mp-505198)	0.2246	0.004	3
CsCu₄S₃ (mp-7785)	0.1597	0.053	3
YCu₂Bi₂(SeO₂)₂ (mp-550306)	0.4901	0.000	5
YFe₂Bi₂(SeO₂)₂ (mp-1022730)	0.4497	0.167	5

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 32	U Values --
Pseudopotentials VASP PAW: O Bi O Bi O Br Y_sv	Final Energy/Atom -6.4515 eV
Corrected Energy -54.4213 eV How do we arrive at this value? -54.4213 eV = -51.6122 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	2.17 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	2.53 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	3.06 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	3.41 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	0.89 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

92418

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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

YBi2BrO4

ID:

mp-553243

DOI:

10.17188/1267606

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

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

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

YBi₂BrO₄

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