mp-10694: ScF3 (cubic, Pm-3m, 221)

material

ScF₃

ID:

mp-10694

DOI:

10.17188/1187296

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

Tags: Scandium trifluoride Scandium fluoride

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 -4.320 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 2.51 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 6.073 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 Pm3m [221]
Hall -P 4 2 3
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 ↑ ↓

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:

0 eV

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]
GaSb (mp-1156)	<1 1 1>	<1 1 1>	0.000	200.8
WS₂ (mp-224)	<0 0 1>	<1 1 1>	0.001	114.7
MoS₂ (mp-1434)	<0 0 1>	<1 1 1>	0.001	114.7
CdSe (mp-2691)	<1 1 1>	<1 1 1>	0.001	200.8
GaP (mp-2490)	<1 1 0>	<1 1 0>	0.001	257.6
GaAs (mp-2534)	<1 1 0>	<1 1 0>	0.002	46.8
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.002	33.1
CaF₂ (mp-2741)	<1 1 0>	<1 1 0>	0.002	257.6
MoSe₂ (mp-1634)	<0 0 1>	<1 1 1>	0.003	28.7
WSe₂ (mp-1821)	<0 0 1>	<1 1 1>	0.003	28.7
Ge (mp-32)	<1 1 0>	<1 1 0>	0.004	46.8
Ge (mp-32)	<1 0 0>	<1 0 0>	0.005	33.1
CeO₂ (mp-20194)	<1 0 0>	<1 0 0>	0.005	149.1
PbSe (mp-2201)	<1 1 1>	<1 1 1>	0.006	200.8
Si (mp-149)	<1 0 0>	<1 0 0>	0.007	149.1
InSb (mp-20012)	<1 1 0>	<1 1 0>	0.007	187.4
ZnSe (mp-1190)	<1 1 0>	<1 1 0>	0.011	46.8
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.013	33.1
CdTe (mp-406)	<1 1 0>	<1 1 0>	0.013	187.4
Mg (mp-153)	<0 0 1>	<1 1 1>	0.015	114.7
WSe₂ (mp-1821)	<1 0 1>	<1 1 0>	0.018	304.5
LiF (mp-1138)	<1 1 1>	<1 1 1>	0.023	28.7
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.025	23.4
NdGaO₃ (mp-3196)	<0 1 0>	<1 1 0>	0.026	257.6
CdS (mp-672)	<1 0 1>	<1 1 0>	0.027	164.0
MgAl₂O₄ (mp-3536)	<1 1 1>	<1 1 1>	0.030	114.7
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.030	16.6
CdS (mp-672)	<0 0 1>	<1 1 1>	0.031	200.8
DyScO₃ (mp-31120)	<0 0 1>	<1 1 0>	0.032	93.7
MgAl₂O₄ (mp-3536)	<1 1 0>	<1 1 0>	0.032	93.7
MgAl₂O₄ (mp-3536)	<1 0 0>	<1 0 0>	0.040	66.2
Ni (mp-23)	<1 1 1>	<1 1 1>	0.043	86.1
MoSe₂ (mp-1634)	<1 1 0>	<1 0 0>	0.045	265.0
Ni (mp-23)	<1 1 0>	<1 1 0>	0.046	70.3
TeO₂ (mp-2125)	<1 0 0>	<1 1 0>	0.047	70.3
LiAlO₂ (mp-3427)	<1 1 1>	<1 0 0>	0.047	215.3
ZnTe (mp-2176)	<1 1 1>	<1 1 1>	0.051	200.8
NdGaO₃ (mp-3196)	<0 1 1>	<1 0 0>	0.054	314.7
InAs (mp-20305)	<1 1 1>	<1 1 1>	0.063	200.8
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	0.071	210.8
WSe₂ (mp-1821)	<1 0 0>	<1 1 0>	0.092	304.5
MoSe₂ (mp-1634)	<1 0 0>	<1 1 0>	0.096	304.5
TiO₂ (mp-2657)	<1 0 1>	<1 1 0>	0.096	234.2
TbScO₃ (mp-31119)	<0 0 1>	<1 1 0>	0.097	93.7
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.097	82.8
MgF₂ (mp-1249)	<1 1 0>	<1 1 0>	0.099	187.4
SiO₂ (mp-6930)	<0 0 1>	<1 1 1>	0.102	86.1
LaF₃ (mp-905)	<1 0 1>	<1 0 0>	0.109	281.5
Cu (mp-30)	<1 0 0>	<1 0 0>	0.109	66.2
GaN (mp-804)	<0 0 1>	<1 1 1>	0.112	114.7

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
232	17	17	0	0	0
17	232	17	0	0	0
17	17	232	0	0	0
0	0	0	18	0	0
0	0	0	0	18	0
0	0	0	0	0	18

Compliance Tensor Sij (10^-12Pa^-1)
4.3	-0.3	-0.3	0	0	0
-0.3	4.3	-0.3	0	0	0
-0.3	-0.3	4.3	0	0	0
0	0	0	54.8	0	0
0	0	0	0	54.8	0
0	0	0	0	0	54.8

Shear Modulus G_V 54 GPa	Bulk Modulus K_V 89 GPa
Shear Modulus G_R 27 GPa	Bulk Modulus K_R 89 GPa
Shear Modulus G_VRH 41 GPa	Bulk Modulus K_VRH 89 GPa
Elastic Anisotropy 4.89	Poisson's Ratio 0.30

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
2.23	-0.00	-0.00
-0.00	2.23	-0.00
-0.00	-0.00	2.24

Dielectric Tensor ε_ij (total)
8.35	0.00	-0.00
0.00	8.35	0.00
-0.00	0.00	8.36

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

2.23

Polycrystalline dielectric constant ε_poly
(total)

8.36

Refractive Index n

1.49

Potentially ferroelectric?

False

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
UO₃ (mp-375)	0.0000	0.000	2
AlF₃ (mp-8039)	0.0000	0.001	2
MoF₃ (mp-554201)	0.0000	0.017	2
Pd₃N (mp-999294)	0.0000	0.367	2
Na₃N (mp-2639)	0.0000	0.265	2
ZrFeF₆ (mp-554971)	0.0029	0.135	3
ZrTiF₆ (mp-16548)	0.0187	0.018	3
HfTiF₆ (mp-37737)	0.0201	0.883	3
ZrCoF₆ (mp-555491)	0.0008	0.103	3
ZrZnF₆ (mp-1025509)	0.0041	0.000	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 20	U Values --
Pseudopotentials VASP PAW: F Sc_sv	Final Energy/Atom -6.9683 eV
Corrected Energy -27.8734 eV How do we arrive at this value? -27.8734 eV = -27.8734 eV (uncorrected energy) 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	8.90 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	9.27 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	10.99 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	11.36 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	2.09 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

30215
77071
261067
261068
261069
261070
261071
261072
261073
261074
261075
261076
261077
261078
261079
261080
261081
261082
261083
261084
261085
261086
261087
261088
261089
261090
261091
261092
261093
261094
261095

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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

ScF3

ID:

mp-10694

DOI:

10.17188/1187296

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 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

ScF₃

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)