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-0.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density8.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn2Au + Sn |
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 MauguinCcce [68] |
HallC 2 2 1bc |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.004 | 317.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.005 | 43.9 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.008 | 43.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.008 | 219.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.008 | 79.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.012 | 43.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.016 | 219.5 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.022 | 351.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 0.025 | 307.2 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.035 | 351.1 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.039 | 351.1 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.041 | 87.8 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.042 | 307.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.042 | 307.2 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 0.043 | 238.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.045 | 219.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.051 | 241.7 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.052 | 219.5 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.056 | 351.1 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.056 | 175.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.063 | 238.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.070 | 351.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.072 | 272.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.073 | 219.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.073 | 307.2 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.078 | 219.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.080 | 181.4 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.084 | 219.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.093 | 43.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.094 | 87.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.112 | 79.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.113 | 238.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.113 | 272.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.128 | 307.2 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.132 | 175.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.135 | 219.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 0.144 | 351.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.147 | 43.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.152 | 241.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.168 | 181.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.169 | 112.6 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.178 | 351.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 0.185 | 219.5 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.185 | 263.3 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.187 | 263.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.198 | 351.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.200 | 238.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.200 | 263.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 0.211 | 272.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.224 | 239.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
75 | 47 | 35 | 0 | 0 | 0 |
47 | 64 | 40 | 0 | 0 | 0 |
35 | 40 | 77 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.9 | -16.6 | -2.7 | 0 | 0 | 0 |
-16.6 | 34.4 | -10.5 | 0 | 0 | 0 |
-2.7 | -10.5 | 19.8 | 0 | 0 | 0 |
0 | 0 | 0 | 293.7 | 0 | 0 |
0 | 0 | 0 | 0 | 36.4 | 0 |
0 | 0 | 0 | 0 | 0 | 115.6 |
Shear Modulus GV14 GPa |
Bulk Modulus KV51 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR51 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy3.36 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Rb(ThSe3)2 (mp-9523) | 0.6579 | 0.000 | 3 |
Li4HN (mp-30228) | 0.6814 | 0.000 | 3 |
BaCaI4 (mp-753709) | 0.6300 | 0.069 | 3 |
K(USe3)2 (mp-12414) | 0.6814 | 0.000 | 3 |
Sr5(Br4Cl)2 (mp-28021) | 0.6734 | 0.005 | 3 |
CeMnSbO (mp-542723) | 0.5702 | 0.111 | 4 |
SmMnSbO (mp-510488) | 0.5840 | 0.093 | 4 |
NdMnSbO (mp-18755) | 0.5833 | 0.071 | 4 |
CeZnSbO (mp-909296) | 0.5765 | 0.022 | 4 |
CeZnSbO (mp-22620) | 0.5785 | 0.022 | 4 |
Sn4Ir (mp-31277) | 0.4149 | 0.000 | 2 |
Sn4Pt (mp-20662) | 0.2345 | 0.000 | 2 |
Sn4Pd (mp-2128) | 0.2959 | 0.000 | 2 |
HfTe3 (mp-1025459) | 0.4610 | 0.027 | 2 |
Sn4Ir (mp-1080586) | 0.4184 | 0.007 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6520 | 0.977 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6312 | 0.101 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6022 | 0.210 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.5976 | 1.064 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6354 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Au |
Final Energy/Atom-3.9372 eV |
Corrected Energy-39.3720 eV
-39.3720 eV = -39.3720 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)