material
MnFeCo(PO4)3
ID:
mp-759992
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-2.324 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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 ToFePO4 + CoPO4 + MnPO4 |
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 |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| 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 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| MnCrO4 (mp-780641) | 0.3556 | 0.074 | 3 |
| FePO4 (mp-25001) | 0.3213 | 0.017 | 3 |
| Co2P3O10 (mp-25658) | 0.3417 | 0.024 | 3 |
| Fe2P3O10 (mp-540498) | 0.3723 | 0.039 | 3 |
| Ni2P3O10 (mp-25610) | 0.3086 | 0.045 | 3 |
| MnFe3(PO4)4 (mp-767822) | 0.1220 | 0.015 | 4 |
| FeCo3(PO4)4 (mp-772363) | 0.0839 | 0.048 | 4 |
| MnFe3(PO4)4 (mp-767591) | 0.1222 | 0.015 | 4 |
| MnCo3(PO4)4 (mp-775179) | 0.1191 | 0.043 | 4 |
| MnFe3(PO4)4 (mp-773269) | 0.1198 | 0.015 | 4 |
| Cr5O12 (mp-19575) | 0.7314 | 0.025 | 2 |
| MoO2 (mvc-6944) | 0.7369 | 0.276 | 2 |
| MnFeCo(PO4)3 (mp-764392) | 0.0865 | 0.027 | 5 |
| MnFeCo(PO4)3 (mp-763496) | 0.1016 | 0.026 | 5 |
| MnFeCo(PO4)3 (mp-764415) | 0.1283 | 0.028 | 5 |
| MnFeCo(PO4)3 (mp-764383) | 0.0418 | 0.023 | 5 |
| MnFeCo(PO4)3 (mp-763446) | 0.0858 | 0.026 | 5 |
| Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.7127 | 0.084 | 6 |
| LiMgCr3Se2(SO6)4 (mp-769552) | 0.5561 | 0.003 | 6 |
| NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.6839 | 0.020 | 6 |
| Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6845 | 0.044 | 6 |
| Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7103 | 0.013 | 6 |
| Ca2Al2FeSi4BHO16 (mp-540713) | 0.7053 | 0.002 | 7 |
Calculation Summary
Structure Optimization
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-7.0678 eV |
Corrected Energy-567.7428 eV
-567.7428 eV = -508.8815 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 25.1514 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)