Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.543 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 eVThe 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiBr |
Band Gap5.090 eVIn 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. |
Hermann MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.000 | 30.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.000 | 43.0 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 0.000 | 52.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 343.9 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.001 | 210.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.001 | 30.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.001 | 43.0 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 0.001 | 52.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.002 | 210.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.003 | 300.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.003 | 158.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.003 | 210.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.005 | 152.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.006 | 257.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.007 | 152.0 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.008 | 300.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.009 | 129.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.009 | 60.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.013 | 172.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.013 | 212.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.013 | 212.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.013 | 43.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.015 | 172.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.015 | 210.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.015 | 152.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.017 | 210.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.020 | 210.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.022 | 212.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.022 | 334.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.023 | 257.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.024 | 212.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.024 | 60.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.025 | 243.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.026 | 152.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.026 | 243.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.027 | 152.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.027 | 343.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.029 | 212.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.029 | 86.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.030 | 158.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.031 | 129.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.033 | 91.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 0.039 | 300.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.041 | 152.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.042 | 60.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.043 | 30.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.045 | 273.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.045 | 86.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.045 | 30.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.046 | 257.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 13 | 13 | 0 | 0 | 0 |
13 | 37 | 13 | 0 | 0 | 0 |
13 | 13 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.3 | -8.7 | -8.7 | 0 | 0 | 0 |
-8.7 | 33.3 | -8.7 | 0 | 0 | 0 |
-8.7 | -8.7 | 33.3 | 0 | 0 | 0 |
0 | 0 | 0 | 51.6 | 0 | 0 |
0 | 0 | 0 | 0 | 51.6 | 0 |
0 | 0 | 0 | 0 | 0 | 51.6 |
Shear Modulus GV16 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.29 |
Poisson's Ratio0.20 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.317 | 20.994 | 1.449 | 6.147 | |||
pack_evans_james | -3.316 | 20.995 | 0.160 | 3.386 | |||
vinet | -3.317 | 20.983 | 1.474 | 5.173 | |||
tait | -3.317 | 20.980 | 0.162 | 5.523 | |||
birch_euler | -3.317 | 20.993 | 0.182 | 0.393 | |||
pourier_tarantola | -3.317 | 20.979 | 0.028 | 2.430 | |||
birch_lagrange | -3.319 | 20.992 | 0.103 | 6.071 | |||
murnaghan | -3.316 | 21.016 | 0.157 | 3.258 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
AgBr (mp-23231) | 0.0000 | 0.037 | 2 |
CeSb (mp-387) | 0.0000 | 0.000 | 2 |
EuSe (mp-21009) | 0.0000 | 0.000 | 2 |
MoC (mp-2746) | 0.0000 | 0.298 | 2 |
UAs (mp-2104) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Br |
Final Energy/Atom-3.3163 eV |
Corrected Energy-6.6326 eV
-6.6326 eV = -6.6326 eV (uncorrected energy)
|
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)