Final Magnetic Moment0.062 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-0.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density9.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPtO2 + O2 |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 186.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 264.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 269.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 311.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 373.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 313.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 352.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 207.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 332.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 221.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 332.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 62.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 132.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 332.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 83.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 20.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 103.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 269.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 217.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 221.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 269.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 264.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 313.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 373.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 332.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 228.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 269.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 198.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 249.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 83.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 269.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 217.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 311.3 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 108.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 103.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 269.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 249.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 332.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 311.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.8 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PdPtF6 (mp-8547) | 0.3631 | 0.000 | 3 |
CdPtF6 (mp-5858) | 0.4478 | 0.000 | 3 |
ThSnI6 (mp-28815) | 0.2939 | 0.021 | 3 |
ThPbI6 (mp-505148) | 0.3330 | 0.033 | 3 |
LiAuF6 (mp-1079483) | 0.4415 | 0.000 | 3 |
Fe3N (mp-673635) | 0.2589 | 0.204 | 2 |
Fe3C (mp-906349) | 0.2488 | 0.055 | 2 |
Pd3N (mp-1078568) | 0.2566 | 0.230 | 2 |
Ni3C (mp-7586) | 0.2511 | 0.058 | 2 |
Fe3C (mp-13154) | 0.2482 | 0.055 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pt O |
Final Energy/Atom-5.3216 eV |
Corrected Energy-46.7866 eV
-46.7866 eV = -42.5728 eV (uncorrected energy) - 4.2137 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)