Final Magnetic Moment13.000 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-2.316 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + CoPO4 + FePO4 |
Band Gap0.527 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 235.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 294.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 211.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 143.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 174.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 178.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 176.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 176.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 235.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 155.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 294.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 211.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 235.5 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 211.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 235.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 176.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 176.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 211.1 |
C (mp-66) | <1 1 0> | <0 1 0> | 143.5 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 211.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 176.6 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 105.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 105.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 294.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 294.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 235.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 294.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 117.7 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 105.5 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 155.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 294.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 294.4 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 155.1 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 1> | 178.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 235.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 235.5 |
Au (mp-81) | <1 0 0> | <1 0 1> | 105.5 |
Au (mp-81) | <1 1 1> | <1 1 1> | 178.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 174.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 294.4 |
C (mp-48) | <1 0 0> | <0 1 1> | 155.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 235.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 294.4 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 294.4 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 294.4 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 178.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 176.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 87.3 |
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 |
---|---|---|---|
MnCrO4 (mp-780641) | 0.3556 | 0.104 | 3 |
FePO4 (mp-25001) | 0.3213 | 0.024 | 3 |
Co2P3O10 (mp-25658) | 0.3417 | 0.123 | 3 |
Fe2P3O10 (mp-540498) | 0.3723 | 0.277 | 3 |
Ni2P3O10 (mp-25610) | 0.3086 | 0.052 | 3 |
MnFe3(PO4)4 (mp-767822) | 0.1220 | 0.449 | 4 |
FeCo3(PO4)4 (mp-772363) | 0.0839 | 0.045 | 4 |
MnFe3(PO4)4 (mp-767591) | 0.1222 | 0.019 | 4 |
MnCo3(PO4)4 (mp-775179) | 0.1191 | 0.039 | 4 |
MnFe3(PO4)4 (mp-773269) | 0.1198 | 0.020 | 4 |
Cr5O12 (mp-19575) | 0.7314 | 0.142 | 2 |
MoO2 (mvc-6944) | 0.7369 | 0.281 | 2 |
MnFeCo(PO4)3 (mp-764392) | 0.0865 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.1016 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.1283 | 0.300 | 5 |
MnFeCo(PO4)3 (mp-764383) | 0.0418 | 0.039 | 5 |
MnFeCo(PO4)3 (mp-763446) | 0.0858 | 0.333 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7127 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5561 | 0.257 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6839 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6845 | 0.331 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7103 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7053 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV Co: 3.32 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv Co P O |
Final Energy/Atom-7.0743 eV |
Corrected Energy-568.2093 eV
-568.2093 eV = -509.3480 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 25.1514 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)