Final Magnetic Moment1.031 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.426 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2O + PtCl3 + Pt3O4 + PtO2 + H2O |
Band Gap0.314 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 292.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 194.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 292.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 210.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 105.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 105.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 194.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 185.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 143.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 210.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 194.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 97.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 292.3 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 194.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 194.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 194.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 194.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 105.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 292.3 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 143.6 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 292.3 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 292.3 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 105.5 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 143.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 194.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 194.8 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 105.5 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 292.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 210.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 194.8 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 194.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 210.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 143.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 185.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 194.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Pt N Cl O |
Final Energy/Atom-4.9275 eV |
Corrected Energy-619.3879 eV
-619.3879 eV = -591.2963 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)
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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)