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-0.523 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu3AsS4 |
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 MauguinP43m [215] |
HallP 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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] |
---|---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.002 | 341.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.008 | 253.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.008 | 253.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.017 | 195.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.020 | 341.7 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.020 | 341.7 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.021 | 253.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.024 | 140.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.028 | 318.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.029 | 195.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.031 | 48.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.033 | 225.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.035 | 112.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.035 | 56.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.037 | 159.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.037 | 195.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.040 | 195.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.055 | 84.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.059 | 253.6 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.066 | 310.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.068 | 140.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.068 | 310.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.069 | 253.6 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.072 | 279.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.073 | 84.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.081 | 39.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.084 | 195.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.084 | 195.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.089 | 225.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.090 | 28.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.090 | 119.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.090 | 159.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.091 | 310.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.094 | 318.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.094 | 253.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.099 | 197.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.101 | 253.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.103 | 310.0 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 0.107 | 279.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.109 | 146.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.112 | 112.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.112 | 281.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.121 | 279.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.131 | 225.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.133 | 253.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.138 | 140.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.140 | 159.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.142 | 112.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.142 | 195.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.143 | 225.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 63 | 63 | 0 | 0 | 0 |
63 | 96 | 63 | 0 | 0 | 0 |
63 | 63 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.4 | -8.4 | -8.4 | 0 | 0 | 0 |
-8.4 | 21.4 | -8.4 | 0 | 0 | 0 |
-8.4 | -8.4 | 21.4 | 0 | 0 | 0 |
0 | 0 | 0 | 29.5 | 0 | 0 |
0 | 0 | 0 | 0 | 29.5 | 0 |
0 | 0 | 0 | 0 | 0 | 29.5 |
Shear Modulus GV27 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr3GaP4 (mp-1079702) | 0.0256 | 0.523 | 3 |
AlCuTe2 (mp-8017) | 0.0544 | 0.000 | 3 |
AlGaN2 (mp-1008556) | 0.0544 | 0.016 | 3 |
BC2N (mp-1079201) | 0.0419 | 0.886 | 3 |
Al3GaN4 (mp-1019378) | 0.0143 | 0.019 | 3 |
FeCu2SiSe4 (mp-1025510) | 0.0580 | 0.223 | 4 |
CoCu2GeS4 (mp-560428) | 0.0573 | 0.055 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0462 | 0.005 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0466 | 0.004 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0364 | 0.036 | 4 |
Si7Ge (mp-1094056) | 0.0459 | 0.008 | 2 |
LiN (mp-1059612) | 0.0838 | 1.430 | 2 |
CoO (mp-715460) | 0.0873 | 0.000 | 2 |
BC7 (mp-1095030) | 0.0109 | 0.275 | 2 |
SiGe (mp-1096549) | 0.0525 | 0.070 | 2 |
Si (mp-149) | 0.0922 | 0.000 | 1 |
Sn (mp-117) | 0.0922 | 0.000 | 1 |
C (mp-66) | 0.0922 | 0.136 | 1 |
Ge (mp-32) | 0.0922 | 0.000 | 1 |
Se (mp-12771) | 0.0922 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv As S |
Final Energy/Atom-4.3791 eV |
Corrected Energy-37.6869 eV
-37.6869 eV = -35.0330 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)