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-1.308 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density6.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYTe |
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*
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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] |
---|---|---|---|---|
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.001 | 66.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.001 | 54.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 38.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.003 | 66.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.004 | 54.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.004 | 264.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.004 | 198.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.004 | 198.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.004 | 38.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.007 | 190.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.007 | 66.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.008 | 190.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.008 | 152.6 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.012 | 66.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.012 | 198.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.013 | 54.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.013 | 305.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.014 | 343.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.017 | 54.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.020 | 161.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.021 | 38.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.021 | 264.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.025 | 198.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.027 | 198.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.029 | 161.9 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.035 | 269.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.035 | 66.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.036 | 152.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.041 | 323.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.045 | 305.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.052 | 66.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.059 | 305.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.059 | 305.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.064 | 190.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.066 | 269.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.068 | 152.6 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.070 | 152.6 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.076 | 66.1 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.080 | 264.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.081 | 54.0 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.083 | 267.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.093 | 114.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.093 | 267.1 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.096 | 152.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.098 | 198.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.098 | 267.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.099 | 38.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.102 | 305.3 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.103 | 161.9 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.105 | 66.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
148 | 16 | 16 | 0 | 0 | 0 |
16 | 148 | 16 | 0 | 0 | 0 |
16 | 16 | 148 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 6.9 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 147.7 | 0 | 0 |
0 | 0 | 0 | 0 | 147.7 | 0 |
0 | 0 | 0 | 0 | 0 | 147.7 |
Shear Modulus GV30 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy9.35 |
Poisson's Ratio0.35 |
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 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
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 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Te |
Final Energy/Atom-6.1125 eV |
Corrected Energy-12.2251 eV
-12.2251 eV = -12.2251 eV (uncorrected energy)
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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)