Final Magnetic Moment15.000 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-2.420 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.676 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 197.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 187.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 253.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 316.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 316.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 197.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 253.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 316.7 |
C (mp-66) | <1 1 1> | <1 0 1> | 197.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 190.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 190.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 253.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 316.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 253.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 63.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 63.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 316.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 190.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 63.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 190.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 316.7 |
Au (mp-81) | <1 1 0> | <1 0 1> | 197.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 63.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 253.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 63.3 |
C (mp-48) | <1 1 0> | <1 0 1> | 197.9 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 253.3 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 253.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 190.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 190.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 197.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 253.3 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 316.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 316.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 316.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 253.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 190.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 190.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 316.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 316.7 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.3797 | 0.050 | 3 |
Sb2(PO4)3 (mp-554631) | 0.4110 | 0.024 | 3 |
Cr2(SO4)3 (mp-770163) | 0.3856 | 0.010 | 3 |
Cr3AgO8 (mp-560237) | 0.4013 | 0.000 | 3 |
Fe2(SO4)3 (mp-641416) | 0.4017 | 0.007 | 3 |
NaSn2(PO4)3 (mp-6525) | 0.2587 | 0.000 | 4 |
NaSn2(PO4)3 (mp-22163) | 0.2551 | 0.001 | 4 |
CaZr4(PO4)6 (mp-556440) | 0.2439 | 0.000 | 4 |
CaTi4(PO4)6 (mp-16831) | 0.2637 | 0.000 | 4 |
NaMo2(PO4)3 (mp-558161) | 0.2571 | 0.007 | 4 |
Cr5O12 (mp-773920) | 0.6759 | 0.000 | 2 |
Mo4O11 (mp-565865) | 0.7323 | 0.005 | 2 |
V5O12 (mp-778252) | 0.6717 | 0.003 | 2 |
Cr3O8 (mp-557959) | 0.7194 | 0.048 | 2 |
ZrFeP3PbO12 (mp-743600) | 0.2829 | 0.000 | 5 |
LiSn3Sb(PO4)6 (mp-857354) | 0.2249 | 0.013 | 5 |
LiNbSn3(PO4)6 (mp-767091) | 0.2581 | 0.009 | 5 |
CdFe2Sb2(PO4)6 (mp-703231) | 0.1160 | 0.000 | 5 |
CaFe2Sb2(PO4)6 (mp-698695) | 0.2319 | 0.000 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4667 | 0.065 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.3602 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3406 | 0.001 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4321 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4462 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv Sb P O |
Final Energy/Atom-7.0373 eV |
Corrected Energy-270.3072 eV
-270.3072 eV = -246.3054 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.1469 eV (MP Advanced 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)