Final Magnetic Moment38.997 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-2.406 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + FePO4 |
Band Gap1.525 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) | <0 0 1> | <0 1 0> | 194.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 174.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 243.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 243.0 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 151.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 243.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 194.4 |
Te2W (mp-22693) | <1 1 0> | <0 1 1> | 227.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 227.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 118.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 340.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 174.8 |
BN (mp-984) | <1 0 0> | <0 1 1> | 75.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 340.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 340.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 236.7 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 243.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 291.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 194.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 340.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 291.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 291.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 151.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 291.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 243.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 291.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 291.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 291.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 243.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 174.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 291.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 255.9 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 243.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 291.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 340.1 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 151.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 291.3 |
Au (mp-81) | <1 1 1> | <1 0 0> | 118.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 243.0 |
C (mp-48) | <0 0 1> | <0 1 0> | 340.1 |
C (mp-48) | <1 0 0> | <0 1 1> | 75.9 |
C (mp-48) | <1 0 1> | <0 1 0> | 243.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 194.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 340.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 291.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 243.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 291.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 340.1 |
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) | 0.2896 | 0.104 | 3 |
FePO4 (mp-25001) | 0.2797 | 0.024 | 3 |
Fe3(P2O7)2 (mvc-12221) | 0.3664 | 0.042 | 3 |
Co2P3O10 (mp-25658) | 0.3587 | 0.020 | 3 |
Ni2P3O10 (mp-25610) | 0.3049 | 0.054 | 3 |
MnFe3(PO4)4 (mp-767822) | 0.0752 | 0.019 | 4 |
FeCo3(PO4)4 (mp-772363) | 0.0981 | 0.045 | 4 |
MnFe3(PO4)4 (mp-767591) | 0.0427 | 0.019 | 4 |
Fe3Ni(PO4)4 (mp-775017) | 0.0983 | 0.045 | 4 |
MnFe3(PO4)4 (mp-773269) | 0.0524 | 0.020 | 4 |
CrO2 (mvc-11581) | 0.7194 | 0.166 | 2 |
Cr5O12 (mp-19575) | 0.7330 | 0.025 | 2 |
VO2 (mvc-6918) | 0.6969 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6803 | 0.281 | 2 |
MnFeCo(PO4)3 (mp-764410) | 0.1149 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764392) | 0.1035 | 0.029 | 5 |
MnFeCo(PO4)3 (mp-763496) | 0.0988 | 0.028 | 5 |
MnFeCo(PO4)3 (mp-764415) | 0.1209 | 0.044 | 5 |
MnFeCo(PO4)3 (mp-764739) | 0.1278 | 0.025 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7074 | 0.081 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5717 | 0.255 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7025 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6972 | 0.330 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.7337 | 0.001 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7232 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv P O |
Final Energy/Atom-7.1315 eV |
Corrected Energy-385.5988 eV
-385.5988 eV = -342.3137 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 20.8119 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)