Final Magnetic Moment12.001 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-2.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePO4 + VPO4 |
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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 188.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 324.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 194.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 259.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 259.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 194.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 194.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 324.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 176.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 324.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 324.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 259.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 324.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 259.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 259.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 194.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 259.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 259.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 194.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 259.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 259.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 259.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 194.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 194.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 259.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 324.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 194.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 324.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VPO4 (mp-861584) | 0.3051 | 0.076 | 3 |
FePO4 (mp-773675) | 0.0261 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.2112 | 0.077 | 3 |
TiPO4 (mp-25435) | 0.4075 | 0.087 | 3 |
VPO4 (mp-32453) | 0.4105 | 0.027 | 3 |
MnFe5(PO4)6 (mp-771656) | 0.0600 | 0.062 | 4 |
Fe5Ni(PO4)6 (mp-770337) | 0.0888 | 0.064 | 4 |
FeCo(PO4)2 (mp-772669) | 0.0638 | 0.058 | 4 |
Fe2Co(PO4)3 (mp-761762) | 0.0664 | 0.054 | 4 |
CrFe2(PO4)3 (mp-777476) | 0.0295 | 0.042 | 4 |
VO2 (mvc-6918) | 0.7498 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.7108 | 0.281 | 2 |
FeNi3Sn2(PO4)6 (mp-853241) | 0.1227 | 0.090 | 5 |
VCr2Fe3(PO4)6 (mp-777276) | 0.1298 | 0.064 | 5 |
MnCr2Fe3(PO4)6 (mp-776060) | 0.0495 | 0.059 | 5 |
Cr2Fe3Ni(PO4)6 (mp-776011) | 0.0892 | 0.064 | 5 |
Cr2Fe3Cu(PO4)6 (mp-776010) | 0.0957 | 0.061 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6467 | 0.081 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.6930 | 0.096 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6760 | 0.513 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.5924 | 0.001 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6857 | 0.399 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: V_pv Fe_pv P O |
Final Energy/Atom-7.2359 eV |
Corrected Energy-291.6441 eV
-291.6441 eV = -260.4931 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 14.2960 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)