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 OrderingNon-magnetic |
Formation Energy / Atom0.816 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.816 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. |
Density6.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn + C |
Band Gap0.634 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 |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.001 | 109.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.001 | 268.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.002 | 129.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.004 | 129.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.009 | 109.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.010 | 73.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.012 | 179.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.016 | 129.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.023 | 109.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.030 | 181.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.038 | 183.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.040 | 179.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.041 | 284.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.044 | 129.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.045 | 181.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.050 | 129.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.055 | 129.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.060 | 73.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.060 | 207.0 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.063 | 134.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.066 | 129.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.067 | 51.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.077 | 179.3 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.077 | 232.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.082 | 207.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.086 | 25.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.094 | 232.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.095 | 36.6 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.097 | 292.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.098 | 181.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.104 | 207.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.106 | 109.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.108 | 25.9 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.109 | 134.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.113 | 284.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.120 | 36.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.124 | 109.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.134 | 134.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 0.141 | 224.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.142 | 77.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.143 | 284.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.146 | 134.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.147 | 109.8 |
PbSe (mp-2201) | <1 0 0> | <1 1 1> | 0.151 | 313.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.152 | 258.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.158 | 109.8 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.158 | 155.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.163 | 232.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.164 | 109.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.178 | 44.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 84 | 84 | 0 | 0 | 0 |
84 | 194 | 84 | 0 | 0 | 0 |
84 | 84 | 194 | 0 | 0 | 0 |
0 | 0 | 0 | 113 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 113 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -2.1 | -2.1 | 0 | 0 | 0 |
-2.1 | 7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 8.8 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 8.8 |
Shear Modulus GV90 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH85 GPa |
Bulk Modulus KVRH121 GPa |
Elastic Anisotropy0.66 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSi(CuS2)2 (mp-11769) | 0.0805 | 0.074 | 4 |
MnAg2GeTe4 (mp-1025568) | 0.1211 | 0.007 | 4 |
FeSi(CuSe2)2 (mp-1025510) | 0.0826 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0166 | 0.041 | 4 |
CoCu2GeS4 (mp-6498) | 0.0349 | 0.061 | 4 |
IrN (mp-1008987) | 0.0000 | 0.582 | 2 |
TcB (mp-1002184) | 0.0000 | 1.104 | 2 |
PtC (mp-1018164) | 0.0000 | 0.903 | 2 |
CrN (mp-1018157) | 0.0000 | 0.000 | 2 |
MnSn (mp-1018155) | 0.0000 | 0.819 | 2 |
AlCuSe2 (mvc-16085) | 0.0155 | 0.000 | 3 |
CdSnSb2 (mp-10063) | 0.0155 | 0.000 | 3 |
AlCuSe2 (mp-8016) | 0.0154 | 0.000 | 3 |
ZnGeAs2 (mp-4008) | 0.0114 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0123 | 0.000 | 3 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.509 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Sn_d C |
Final Energy/Atom-5.8015 eV |
Corrected Energy-11.6029 eV
-11.6029 eV = -11.6029 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)