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-0.843 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. |
Density7.80 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.001 | 296.5 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.001 | 267.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 61.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.001 | 154.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.002 | 61.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.006 | 61.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.006 | 50.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.007 | 61.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.009 | 267.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.009 | 154.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.010 | 296.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.019 | 143.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.023 | 61.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.027 | 267.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.028 | 154.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 0.030 | 251.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.032 | 184.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.033 | 151.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.034 | 106.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.036 | 184.5 |
WSe2 (mp-1821) | <1 1 1> | <1 0 0> | 0.036 | 260.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.037 | 154.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.045 | 267.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.047 | 154.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.052 | 296.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.053 | 59.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.056 | 143.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.057 | 184.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.059 | 267.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.059 | 59.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.061 | 154.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.076 | 213.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.085 | 184.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.086 | 249.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.090 | 184.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.092 | 94.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.092 | 184.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.093 | 184.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.097 | 177.9 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.108 | 184.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.114 | 318.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 0.118 | 226.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.121 | 237.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.122 | 61.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.123 | 318.7 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.127 | 61.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.128 | 285.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.129 | 50.3 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.138 | 234.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.139 | 189.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
176 | 75 | 75 | 0 | 0 | 0 |
75 | 176 | 75 | 0 | 0 | 0 |
75 | 75 | 176 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -2.3 | -2.3 | 0 | 0 | 0 |
-2.3 | 7.6 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 26.6 | 0 | 0 |
0 | 0 | 0 | 0 | 26.6 | 0 |
0 | 0 | 0 | 0 | 0 | 26.6 |
Shear Modulus GV43 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Rh_pv |
Final Energy/Atom-7.7453 eV |
Corrected Energy-15.4905 eV
-15.4905 eV = -15.4905 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)