Final Magnetic Moment4.998 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-2.527 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPWO5 + P3(WO6)2 + VP2O7 |
Band Gap1.636 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 [146] |
HallR 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 66.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 267.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 200.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 200.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 193.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 267.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 200.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 200.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 200.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 267.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 66.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 66.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 66.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 267.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 200.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 267.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 66.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 200.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 200.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 200.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 267.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 66.9 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 66.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 200.6 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 200.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 66.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 267.5 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 267.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 66.9 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 267.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 267.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 200.6 |
Au (mp-81) | <1 1 1> | <0 0 1> | 267.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 267.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 267.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 267.5 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 267.5 |
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 |
---|---|---|---|
Fe2(PO4)3 (mp-540329) | 0.1102 | 0.265 | 3 |
Nb2(PO4)3 (mp-540332) | 0.1215 | 0.005 | 3 |
Ti2(PO4)3 (mp-774537) | 0.1488 | 0.013 | 3 |
Ho2(SeO4)3 (mp-771136) | 0.1461 | 0.000 | 3 |
Nb2(PO4)3 (mp-17242) | 0.1345 | 0.000 | 3 |
CrP6(WO8)3 (mp-775489) | 0.0253 | 0.000 | 4 |
TiP6(WO8)3 (mp-772373) | 0.0574 | 0.027 | 4 |
TiNb3(PO4)6 (mp-774535) | 0.0713 | 0.000 | 4 |
Nb3Cr(PO4)6 (mp-774426) | 0.0695 | 0.000 | 4 |
FeP6(WO8)3 (mp-850225) | 0.0177 | 0.042 | 4 |
Cr5O12 (mp-773920) | 0.3588 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.6677 | 0.017 | 2 |
Nb2O5 (mp-776896) | 0.6465 | 0.059 | 2 |
Mo4O11 (mp-565865) | 0.6768 | 0.025 | 2 |
V5O12 (mp-778252) | 0.4272 | 0.024 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4408 | 0.041 | 5 |
CaTi2Fe2(PO4)6 (mvc-11942) | 0.4869 | 0.210 | 5 |
CsZr2Al(PO4)4 (mp-1019720) | 0.4978 | 0.000 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.4579 | 0.002 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4469 | 0.036 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6948 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6052 | 0.001 | 6 |
NaLiTiAl(PO4)3 (mp-776520) | 0.7203 | 0.023 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6463 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6502 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVW: 6.2 eV |
PseudopotentialsVASP PAW: V_pv P W_pv O |
Final Energy/Atom-7.4566 eV |
Corrected Energy-285.1143 eV
-285.1143 eV = -253.5244 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 14.7350 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)