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-0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density5.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn4As3 + As |
Band Gap0.752 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 MauguinP43m [215] |
HallP 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.000 | 238.0 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.000 | 238.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.000 | 309.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.001 | 309.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.001 | 309.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.003 | 59.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.004 | 309.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.005 | 274.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.006 | 171.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.007 | 238.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.009 | 137.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.010 | 171.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.010 | 274.8 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.013 | 238.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.013 | 178.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.013 | 137.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.017 | 240.5 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.017 | 240.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.020 | 274.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.020 | 145.8 |
GaTe (mp-542812) | <1 0 0> | <1 1 1> | 0.022 | 178.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.022 | 309.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.023 | 291.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.024 | 34.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.024 | 171.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.025 | 238.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.025 | 48.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.028 | 145.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.028 | 59.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.032 | 274.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.034 | 274.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.035 | 145.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.040 | 309.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.041 | 171.8 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.041 | 274.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.041 | 309.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.047 | 340.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.051 | 309.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.051 | 309.2 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.052 | 291.5 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.057 | 206.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.057 | 297.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.063 | 274.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.066 | 34.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.068 | 343.5 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.071 | 48.6 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.072 | 238.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.083 | 309.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.090 | 274.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.091 | 274.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 29 | 29 | 0 | 0 | 0 |
29 | 59 | 29 | 0 | 0 | 0 |
29 | 29 | 59 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.3 | -8.4 | -8.4 | 0 | 0 | 0 |
-8.4 | 25.3 | -8.4 | 0 | 0 | 0 |
-8.4 | -8.4 | 25.3 | 0 | 0 | 0 |
0 | 0 | 0 | 37.5 | 0 | 0 |
0 | 0 | 0 | 0 | 37.5 | 0 |
0 | 0 | 0 | 0 | 0 | 37.5 |
Shear Modulus GV22 GPa |
Bulk Modulus KV39 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.27 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.30424 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.30424 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.30424 |
Piezoelectric Modulus ‖eij‖max0.30424 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.28 | 0.00 | 0.00 |
0.00 | 19.28 | 0.00 |
0.00 | 0.00 | 19.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.48 | 0.00 | 0.00 |
0.00 | 21.48 | 0.00 |
0.00 | 0.00 | 21.48 |
Polycrystalline dielectric constant
εpoly∞
19.28
|
Polycrystalline dielectric constant
εpoly
21.48
|
Refractive Index n4.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl2CdTe4 (mp-1025337) | 0.3944 | 0.099 | 3 |
Mg(InTe2)2 (mp-35777) | 0.4972 | 0.005 | 3 |
In5AgTe8 (mp-569813) | 0.4926 | 0.000 | 3 |
LiMnSe2 (mp-10231) | 0.5165 | 0.094 | 3 |
Tl2CdTe4 (mp-1025299) | 0.4340 | 0.097 | 3 |
CaZnSO (mp-7204) | 0.6417 | 0.010 | 4 |
CaFeSO (mp-1078415) | 0.5856 | 1.031 | 4 |
Ge3As4 (mp-569600) | 0.1440 | 0.041 | 2 |
GeAs (mp-9548) | 0.6154 | 0.003 | 2 |
As4C3 (mp-568505) | 0.4463 | 0.872 | 2 |
Si3As4 (mp-570744) | 0.2420 | 0.059 | 2 |
GeP (mp-1095275) | 0.4943 | 0.017 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d As |
Final Energy/Atom-4.4139 eV |
Corrected Energy-30.8976 eV
-30.8976 eV = -30.8976 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)