Final Magnetic Moment10.000 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-2.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO4 + SbPO4 + SbPO5 + Mn2P2O7 |
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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 264.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 191.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 264.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 198.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 198.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 330.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 198.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 198.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 66.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 330.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 330.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 264.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 66.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 330.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 198.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 330.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 264.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 198.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 264.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 264.4 |
Si (mp-149) | <1 1 0> | <0 0 1> | 330.5 |
Si (mp-149) | <1 1 1> | <0 0 1> | 198.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 264.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 264.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.1 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 264.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 264.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 198.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 66.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 264.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 330.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 330.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 191.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 330.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-773411) | 0.2955 | 0.344 | 3 |
VPO4 (mp-861584) | 0.3407 | 0.079 | 3 |
Cd(PO3)2 (mp-866339) | 0.4379 | 0.002 | 3 |
MnPO4 (mp-504382) | 0.3726 | 0.070 | 3 |
TiPO4 (mp-779587) | 0.4213 | 0.077 | 3 |
TiCr(PO4)2 (mp-770565) | 0.2029 | 0.171 | 4 |
MnV(PO4)2 (mp-770182) | 0.1585 | 0.003 | 4 |
Mn5Sb(PO4)6 (mp-773395) | 0.2118 | 0.147 | 4 |
TiMn(PO4)2 (mp-773171) | 0.1835 | 0.015 | 4 |
Mn5Nb(PO4)6 (mp-772580) | 0.2037 | 0.107 | 4 |
Cr3O8 (mp-557959) | 0.7356 | 0.048 | 2 |
Ti3MnSb2(PO4)6 (mp-775892) | 0.1073 | 0.089 | 5 |
Ti3VSb2(PO4)6 (mp-775706) | 0.1495 | 0.085 | 5 |
Ti3FeSb2(PO4)6 (mp-776760) | 0.0713 | 0.109 | 5 |
VFe3Sb2(PO4)6 (mp-761422) | 0.1164 | 0.049 | 5 |
V3FeSb2(PO4)6 (mp-762598) | 0.1298 | 0.074 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4409 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.3659 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3032 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4420 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4638 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Mn_pv V_pv Sb P O |
Final Energy/Atom-7.2758 eV |
Corrected Energy-285.5099 eV
-285.5099 eV = -261.9281 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7269 eV (MP Advanced Correction)
|
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)