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-0.581 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. |
Density10.28 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 144.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.000 | 36.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.000 | 50.9 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.000 | 62.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.001 | 152.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.008 | 216.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.018 | 62.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.019 | 72.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.020 | 252.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.023 | 305.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.023 | 36.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.024 | 50.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.028 | 252.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.045 | 216.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.047 | 252.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.047 | 288.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.053 | 288.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.057 | 324.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.071 | 324.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.077 | 72.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.080 | 101.9 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.081 | 62.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.082 | 62.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.086 | 252.1 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.091 | 312.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.092 | 288.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.104 | 180.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.104 | 360.2 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.120 | 180.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.127 | 180.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.128 | 252.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.145 | 288.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.147 | 144.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.148 | 36.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.150 | 360.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.153 | 203.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.154 | 50.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.155 | 249.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.156 | 62.4 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.169 | 254.7 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.180 | 152.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.193 | 288.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.194 | 288.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.194 | 324.2 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.195 | 152.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.196 | 360.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.198 | 36.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.204 | 288.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.211 | 203.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.215 | 62.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 105 | 105 | 0 | 0 | 0 |
105 | 130 | 105 | 0 | 0 | 0 |
105 | 105 | 130 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.6 | -12.3 | -12.3 | 0 | 0 | 0 |
-12.3 | 27.6 | -12.3 | 0 | 0 | 0 |
-12.3 | -12.3 | 27.6 | 0 | 0 | 0 |
0 | 0 | 0 | 31.1 | 0 | 0 |
0 | 0 | 0 | 0 | 31.1 | 0 |
0 | 0 | 0 | 0 | 0 | 31.1 |
Shear Modulus GV24 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR114 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH114 GPa |
Elastic Anisotropy1.14 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbCoSn (mp-30560) | 0.0000 | 1.015 | 3 |
MgSbPd (mp-10183) | 0.0000 | 0.000 | 3 |
MnSiNi (mp-1062306) | 0.0000 | 0.242 | 3 |
YbBiPt (mp-1018106) | 0.0000 | 0.000 | 3 |
ZrSnPd (mp-22689) | 0.0000 | 0.532 | 3 |
Be2Si (mp-1009829) | 0.0000 | 0.238 | 2 |
CrO2 (mp-1009555) | 0.0000 | 0.193 | 2 |
MgH2 (mp-1008901) | 0.0000 | 0.109 | 2 |
Ca2Ge (mp-1009755) | 0.0000 | 0.016 | 2 |
Ti2Ga (mp-1008726) | 0.0000 | 0.827 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Pt |
Final Energy/Atom-4.6235 eV |
Corrected Energy-13.8705 eV
-13.8705 eV = -13.8705 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)