Final Magnetic Moment21.002 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-2.297 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density3.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSb3(PO4)6 + FePO4 + Co3(PO4)2 |
Band Gap0.002 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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 260.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 65.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 195.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 325.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 195.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 195.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 65.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 325.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 325.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 325.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 260.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 65.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 192.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 260.7 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 65.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 192.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 65.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 192.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 260.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 260.7 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 260.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 195.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | 325.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 195.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 260.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 192.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 65.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 195.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 260.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 260.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 260.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 325.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 325.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 260.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.2 |
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) | 0.2720 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2012 | 0.079 | 3 |
FePO4 (mp-773675) | 0.3256 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.2115 | 0.077 | 3 |
TiPO4 (mp-25435) | 0.3910 | 0.128 | 3 |
Fe5Sb(PO4)6 (mp-772375) | 0.0699 | 0.019 | 4 |
Ni5Sb(PO4)6 (mp-761350) | 0.0893 | 0.077 | 4 |
MnFe(PO4)2 (mp-773672) | 0.1222 | 0.076 | 4 |
Fe5P6WO24 (mp-851003) | 0.0904 | 0.361 | 4 |
VFe5(PO4)6 (mp-782634) | 0.1250 | 0.028 | 4 |
VO2 (mvc-6918) | 0.7028 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6618 | 0.387 | 2 |
Fe3Co2P6WO24 (mp-769471) | 0.0953 | 0.066 | 5 |
Mn2Ni3Sb(PO4)6 (mp-776834) | 0.0715 | 0.080 | 5 |
Fe3Ni2P6WO24 (mp-851295) | 0.0901 | 0.327 | 5 |
V2Fe3Sb(PO4)6 (mp-765993) | 0.0946 | 0.065 | 5 |
Fe3Ni2Sb(PO4)6 (mp-776916) | 0.0418 | 0.017 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5527 | 0.068 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5566 | 0.080 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5311 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3550 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4673 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Fe_pv Co Sb P O |
Final Energy/Atom-6.9135 eV |
Corrected Energy-275.4162 eV
Uncorrected energy = -248.8842 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -275.4162 eV
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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)