Final Magnetic Moment0.003 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-0.323 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.000 | 104.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 188.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.001 | 325.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.001 | 104.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.003 | 145.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.005 | 325.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.009 | 83.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.009 | 325.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.018 | 325.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.019 | 272.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.021 | 177.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.022 | 230.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.032 | 325.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.035 | 167.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.037 | 108.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.039 | 272.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.040 | 88.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.042 | 108.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.052 | 108.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.056 | 325.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.060 | 266.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.068 | 355.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.069 | 36.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.072 | 325.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.076 | 325.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.081 | 167.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.081 | 118.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.082 | 148.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.086 | 230.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.090 | 108.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.090 | 104.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.097 | 108.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.099 | 325.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.101 | 118.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.102 | 188.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.108 | 118.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.118 | 188.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.118 | 236.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.120 | 167.4 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.123 | 207.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.131 | 266.4 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.134 | 253.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.137 | 88.8 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.137 | 108.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.143 | 266.4 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.145 | 145.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.147 | 314.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.153 | 88.8 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 0.154 | 181.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.160 | 272.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
278 | 129 | 129 | 0 | 0 | 0 |
129 | 278 | 129 | 0 | 0 | 0 |
129 | 129 | 278 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.1 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 5.1 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 11.8 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV81 GPa |
Bulk Modulus KV178 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR178 GPa |
Shear Modulus GVRH81 GPa |
Bulk Modulus KVRH178 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmNiSb (mp-4025) | 0.0000 | 0.000 | 3 |
HoNiSb (mp-4174) | 0.0000 | 0.000 | 3 |
LiAlSi (mp-3161) | 0.0000 | 0.000 | 3 |
VFeSb (mp-10756) | 0.0000 | 0.445 | 3 |
ThSnPt (mp-19886) | 0.0000 | 0.000 | 3 |
H2S (mp-24201) | 0.0000 | 0.979 | 2 |
Ga2Au (mp-2776) | 0.0000 | 0.000 | 2 |
GdH2 (mp-24092) | 0.0000 | 0.000 | 2 |
Si2Ni (mp-2291) | 0.0000 | 0.000 | 2 |
TaH2 (mp-24723) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv H |
Final Energy/Atom-5.8498 eV |
Corrected Energy-17.5494 eV
-17.5494 eV = -17.5494 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)