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-0.592 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density13.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPt3O4 + Pt |
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 MauguinP42/mmc [131] |
Hall-P 4c 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.001 | 129.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.009 | 179.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.015 | 159.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.024 | 118.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.034 | 289.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.043 | 159.6 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.044 | 139.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.060 | 89.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.061 | 311.2 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 0.061 | 285.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.064 | 67.7 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.064 | 215.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.066 | 78.6 |
Cu (mp-30) | <1 1 0> | <1 1 1> | 0.068 | 129.7 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.068 | 237.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 1> | 0.069 | 157.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 0.073 | 253.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.074 | 229.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.078 | 39.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.085 | 129.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.090 | 233.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.090 | 129.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.095 | 50.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.096 | 89.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.101 | 69.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.101 | 69.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.103 | 169.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.106 | 135.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.107 | 16.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.108 | 143.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.111 | 309.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 0.112 | 207.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 0.115 | 207.5 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.120 | 285.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.121 | 137.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 0.122 | 71.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 0.122 | 285.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.123 | 321.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.125 | 149.7 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.128 | 311.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.131 | 220.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 0.131 | 233.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.132 | 49.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.135 | 275.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.136 | 135.4 |
Ge (mp-32) | <1 1 0> | <1 1 1> | 0.136 | 285.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.144 | 84.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.146 | 196.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 0.147 | 152.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.170 | 199.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
237 | 126 | 170 | 0 | 0 | 0 |
126 | 237 | 170 | 0 | 0 | 0 |
170 | 170 | 321 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.8 | -2.9 | 0 | 0 | 0 |
-1.8 | 7.2 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 43.5 |
Shear Modulus GV41 GPa |
Bulk Modulus KV192 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR181 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH186 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CuPtO2 (mp-997098) | 0.1944 | 0.002 | 3 |
CuPdO2 (mp-997012) | 0.2274 | 0.000 | 3 |
LiAgO2 (mp-996988) | 0.2478 | 0.046 | 3 |
LiAuO2 (mp-996959) | 0.2289 | 0.000 | 3 |
CuPtO2 (mp-996954) | 0.2454 | 0.021 | 3 |
Cu2SiNiS4 (mp-1078922) | 0.4466 | 0.285 | 4 |
CrO (mp-780820) | 0.2222 | 0.003 | 2 |
PtS (mp-288) | 0.1126 | 0.000 | 2 |
FeO (mp-776678) | 0.2315 | 0.087 | 2 |
PdO (mp-1336) | 0.1899 | 0.000 | 2 |
CuO (mp-1692) | 0.1651 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt O |
Final Energy/Atom-5.7504 eV |
Corrected Energy-24.4060 eV
-24.4060 eV = -23.0014 eV (uncorrected energy) - 1.4046 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)