Final Magnetic Moment0.011 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-3.115 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.770 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 311.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 311.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 311.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 186.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 311.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 186.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 311.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 311.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 62.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 249.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 311.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 311.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 249.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 186.8 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 311.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 311.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 311.4 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 311.4 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 311.4 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 186.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 62.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 249.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 311.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 186.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 249.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 62.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 186.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 62.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 249.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 249.1 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 249.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 311.4 |
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 |
---|---|---|---|
Mn2Cr3O12 (mp-764449) | 0.5653 | 0.216 | 3 |
Cr3(CoO6)2 (mp-861261) | 0.5606 | 0.096 | 3 |
Cr3(FeO6)2 (mp-776667) | 0.5664 | 0.000 | 3 |
Fe2(PO4)3 (mp-31866) | 0.5319 | 0.451 | 3 |
Mo2(PO4)3 (mp-704253) | 0.5306 | 0.001 | 3 |
Ti4P6PbO24 (mp-554218) | 0.0945 | 0.000 | 4 |
SrZr4(PO4)6 (mp-555580) | 0.2422 | 0.000 | 4 |
KZr2(AsO4)3 (mp-541282) | 0.1908 | 0.000 | 4 |
BaZr4(PO4)6 (mp-560308) | 0.2123 | 0.000 | 4 |
Zr2Ga(PO4)3 (mp-1020626) | 0.2574 | 0.011 | 4 |
Cr5O12 (mp-773920) | 0.6846 | 0.000 | 2 |
V5O12 (mp-778252) | 0.6741 | 0.024 | 2 |
SrFeSn(PO4)3 (mp-704950) | 0.2468 | 0.162 | 5 |
BaNb2Fe2(PO4)6 (mp-705895) | 0.2026 | 0.114 | 5 |
SrTiFe(PO4)3 (mp-743630) | 0.2182 | 0.146 | 5 |
Na2Ti3Fe(PO4)6 (mp-774023) | 0.2474 | 0.055 | 5 |
SrCrSn(PO4)3 (mp-565195) | 0.2441 | 0.000 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.7062 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4737 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6100 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6409 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6499 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ti_pv P O |
Final Energy/Atom-7.9051 eV |
Corrected Energy-293.1665 eV
Uncorrected energy = -276.6785 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -293.1665 eV
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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)