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 / Atom0.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density11.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe + 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.001 | 304.9 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.028 | 100.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.037 | 55.8 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.050 | 209.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.051 | 145.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.055 | 145.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.061 | 166.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.084 | 277.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 0.099 | 274.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.103 | 323.9 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.104 | 304.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.108 | 312.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.113 | 166.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.122 | 312.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.126 | 145.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.134 | 332.6 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.141 | 274.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.166 | 323.9 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.174 | 268.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.177 | 156.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.183 | 89.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.189 | 55.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.189 | 268.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.189 | 78.4 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 0.190 | 285.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.194 | 22.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.195 | 89.4 |
GaSe (mp-1943) | <1 1 1> | <1 0 1> | 0.196 | 119.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.197 | 249.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.204 | 221.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.215 | 332.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.217 | 117.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.218 | 277.2 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.239 | 44.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | 0.259 | 313.6 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.259 | 194.0 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.267 | 117.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 0> | 0.273 | 138.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.276 | 189.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.279 | 44.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.282 | 117.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.283 | 234.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.289 | 78.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 0.289 | 285.3 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.290 | 78.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.292 | 100.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.294 | 209.2 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.301 | 203.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.302 | 189.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.302 | 201.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
319 | 109 | 84 | 0 | 0 | 0 |
109 | 319 | 84 | 0 | 0 | 0 |
84 | 84 | 355 | 0 | 0 | 0 |
0 | 0 | 0 | 143 | 0 | 0 |
0 | 0 | 0 | 0 | 143 | 0 |
0 | 0 | 0 | 0 | 0 | 165 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -1.1 | -0.6 | 0 | 0 | 0 |
-1.1 | 3.7 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.1 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 6.1 |
Shear Modulus GV138 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR135 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH137 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.2801 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.7357 | 0.296 | 3 |
TiAu2 (mp-1062804) | 0.1039 | 0.000 | 2 |
TiAu2 (mp-1018123) | 0.0723 | 0.000 | 2 |
ScAu2 (mp-1018148) | 0.0274 | 0.000 | 2 |
Ge2Mo (mp-10201) | 0.0383 | 0.021 | 2 |
ZrPd2 (mp-1018102) | 0.1193 | 0.009 | 2 |
Si (mp-1056579) | 0.3685 | 0.484 | 1 |
Sc (mp-601273) | 0.2892 | 0.128 | 1 |
Pa (mp-62) | 0.2618 | 0.027 | 1 |
Pr (mp-1056311) | 0.3208 | 0.096 | 1 |
Sn (mp-55) | 0.2418 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d W_pv |
Final Energy/Atom-7.3352 eV |
Corrected Energy-22.0057 eV
-22.0057 eV = -22.0057 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)