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-0.939 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density12.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFm3m [225] |
Hall-F 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 154.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 290.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 36.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 326.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 108.9 |
Au (mp-81) | <1 1 1> | <1 0 0> | 181.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 363.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 181.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 154.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 256.7 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 326.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 154.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 205.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 254.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 181.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 363.1 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 154.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 181.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 154.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 290.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 217.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 217.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 326.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 36.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 51.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 290.5 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 290.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 308.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 62.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 290.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 181.5 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 254.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 314.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 251.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 36.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 145.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 62.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 154.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 251.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 51.3 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 62.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 254.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 308.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-13 | 249 | 249 | 0 | 0 | 0 |
249 | -13 | 249 | 0 | 0 | 0 |
249 | 249 | -13 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 88 | 0 |
0 | 0 | 0 | 0 | 0 | 88 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-1.9 | 2 | 2 | 0 | 0 | 0 |
2 | -1.9 | 2 | 0 | 0 | 0 |
2 | 2 | -1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 11.3 |
Shear Modulus GV1 GPa |
Bulk Modulus KV161 GPa |
Shear Modulus GR268 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH134 GPa |
Bulk Modulus KVRH161 GPa |
Elastic Anisotropy-4.99 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2CoTc (mp-862911) | 0.0000 | 0.000 | 3 |
Pm2NiRu (mp-863717) | 0.0000 | 0.000 | 3 |
NbZnCo2 (mp-864857) | 0.0000 | 0.000 | 3 |
Li2HgPd (mp-865731) | 0.0000 | 0.000 | 3 |
Li2YbSn (mp-866192) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
PbAu3 (mp-982246) | 0.0000 | 0.082 | 2 |
FeAg3 (mp-973533) | 0.0000 | 0.347 | 2 |
ZnSn3 (mp-980905) | 0.0000 | 0.127 | 2 |
Yb3Ru (mp-979937) | 0.0000 | 0.153 | 2 |
Na3Bi (mp-977189) | 0.0000 | 0.001 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Pt |
Final Energy/Atom-5.3881 eV |
Corrected Energy-21.5526 eV
-21.5526 eV = -21.5526 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)