Final Magnetic Moment11.007 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-2.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi4Mn(PO4)6 + Mn3(PO4)2 + SbPO4 + Sb |
Band Gap0.034 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
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> | 188.5 |
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 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 200.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 267.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 267.5 |
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) | <0 0 1> | <0 0 1> | 267.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 188.5 |
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 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 188.5 |
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 0> | <0 0 1> | 267.5 |
PbSe (mp-2201) | <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 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 267.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 200.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 200.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 66.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 267.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 267.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 66.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 267.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 66.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 267.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 267.5 |
GaSb (mp-1156) | <1 1 0> | <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 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 200.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 66.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-773411) | 0.3251 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2779 | 0.079 | 3 |
MnPO4 (mp-504382) | 0.3880 | 0.070 | 3 |
FePO4 (mp-773675) | 0.4178 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.3335 | 0.077 | 3 |
MnFe(PO4)2 (mp-773671) | 0.1974 | 0.037 | 4 |
MnV(PO4)2 (mp-770182) | 0.1608 | 0.003 | 4 |
TiV(PO4)2 (mp-850923) | 0.1994 | 0.002 | 4 |
TiMn(PO4)2 (mp-773171) | 0.1244 | 0.015 | 4 |
Mn5Nb(PO4)6 (mp-772580) | 0.2160 | 0.107 | 4 |
Ti3Cr2Sb(PO4)6 (mp-777259) | 0.0841 | 0.096 | 5 |
Ti3Mn2Fe(PO4)6 (mp-776918) | 0.1471 | 0.149 | 5 |
Ti3Fe2Sb(PO4)6 (mp-778503) | 0.1120 | 0.049 | 5 |
Ti3MnV2(PO4)6 (mp-774314) | 0.1395 | 0.016 | 5 |
Ti3V2Sb(PO4)6 (mp-776721) | 0.0937 | 0.057 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4837 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4838 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3374 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4645 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5416 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv Sb P O |
Final Energy/Atom-7.7081 eV |
Corrected Energy-297.7069 eV
-297.7069 eV = -277.4902 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 3.3617 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)