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-0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.253 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnTe |
Band Gap0.182 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
GaN (mp-804) | <1 0 0> | <1 1 1> | -0.215 | 271.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | -0.172 | 156.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | -0.172 | 156.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | -0.172 | 260.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | -0.168 | 260.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | -0.160 | 260.8 |
Mg (mp-153) | <1 1 0> | <1 0 0> | -0.158 | 260.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | -0.155 | 260.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | -0.154 | 260.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -0.081 | 260.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | -0.070 | 271.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | -0.068 | 260.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | -0.065 | 221.3 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | -0.037 | 260.8 |
Ni (mp-23) | <1 1 1> | <1 0 0> | -0.035 | 260.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | -0.035 | 260.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | -0.029 | 260.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | -0.022 | 260.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | -0.020 | 156.5 |
C (mp-48) | <1 1 0> | <1 1 0> | -0.018 | 295.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | -0.011 | 221.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | -0.010 | 221.3 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | -0.009 | 295.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | -0.008 | 221.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | -0.001 | 271.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | -0.000 | 295.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 260.8 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.000 | 90.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.000 | 73.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.001 | 208.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.001 | 52.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.002 | 208.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.003 | 295.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 208.6 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.003 | 90.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.003 | 73.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.003 | 52.2 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.006 | 271.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.007 | 90.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.007 | 73.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.009 | 260.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.011 | 221.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.016 | 260.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.017 | 295.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.021 | 221.3 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.022 | 221.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.024 | 271.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.024 | 271.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.024 | 221.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.026 | 260.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 25 | 25 | 0 | 0 | 0 |
25 | 29 | 25 | 0 | 0 | 0 |
25 | 25 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | -8 | 0 | 0 |
0 | 0 | 0 | 0 | -8 | 0 |
0 | 0 | 0 | 0 | 0 | -8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
168.4 | -77.8 | -77.8 | 0 | 0 | 0 |
-77.8 | 168.4 | -77.8 | 0 | 0 | 0 |
-77.8 | -77.8 | 168.4 | 0 | 0 | 0 |
0 | 0 | 0 | -123.9 | 0 | 0 |
0 | 0 | 0 | 0 | -123.9 | 0 |
0 | 0 | 0 | 0 | 0 | -123.9 |
Shear Modulus GV-4 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy-7.47 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
BP (mp-1479) | 0.0000 | 0.000 | 2 |
MoN (mp-13034) | 0.0000 | 0.325 | 2 |
BeSe (mp-1541) | 0.0000 | 0.000 | 2 |
CdTe (mp-406) | 0.0000 | 0.000 | 2 |
BeO (mp-1778) | 0.0000 | 0.007 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Te |
Final Energy/Atom-3.6097 eV |
Corrected Energy-7.2195 eV
-7.2195 eV = -7.2195 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)