Final Magnetic Moment0.001 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 / Atom1.339 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.469 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. |
Density13.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi2W + W |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 0> | <1 1 0> | -1.160 | 269.0 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | -0.739 | 192.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | -0.678 | 135.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | -0.578 | 269.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | -0.553 | 192.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | -0.300 | 192.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | -0.293 | 217.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 1> | -0.211 | 188.2 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | -0.164 | 329.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | -0.149 | 345.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | -0.109 | 329.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | -0.098 | 235.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | -0.087 | 217.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | -0.084 | 217.3 |
C (mp-48) | <1 1 0> | <1 1 0> | -0.050 | 307.4 |
PbSe (mp-2201) | <1 0 0> | <1 1 1> | -0.047 | 235.3 |
C (mp-48) | <1 0 1> | <1 0 0> | -0.016 | 298.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | -0.010 | 345.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.000 | 76.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.000 | 307.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.000 | 217.3 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.000 | 141.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.000 | 217.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 141.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.001 | 329.4 |
GaSb (mp-1156) | <1 0 0> | <1 1 1> | 0.003 | 235.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.011 | 329.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.012 | 115.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.013 | 217.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.013 | 345.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.019 | 244.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.019 | 345.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.022 | 141.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.022 | 188.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.025 | 108.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.025 | 153.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.026 | 244.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.027 | 329.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.030 | 307.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.041 | 298.9 |
CdSe (mp-2691) | <1 0 0> | <1 1 1> | 0.050 | 235.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.058 | 47.1 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.058 | 54.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.059 | 27.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.061 | 345.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.062 | 141.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.081 | 244.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.084 | 217.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.084 | 141.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.088 | 115.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
362 | 94 | 94 | 0 | 0 | 0 |
94 | 362 | 94 | 0 | 0 | 0 |
94 | 94 | 362 | 0 | 0 | 0 |
0 | 0 | 0 | -93 | 0 | 0 |
0 | 0 | 0 | 0 | -93 | 0 |
0 | 0 | 0 | 0 | 0 | -93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 3.1 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | -10.7 | 0 | 0 |
0 | 0 | 0 | 0 | -10.7 | 0 |
0 | 0 | 0 | 0 | 0 | -10.7 |
Shear Modulus GV-2 GPa |
Bulk Modulus KV184 GPa |
Shear Modulus GR-289 GPa |
Bulk Modulus KR184 GPa |
Shear Modulus GVRH-146 GPa |
Bulk Modulus KVRH184 GPa |
Elastic Anisotropy-4.96 |
Poisson's Ratio1.04 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si W_pv |
Final Energy/Atom-9.7359 eV |
Corrected Energy-38.9435 eV
-38.9435 eV = -38.9435 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)