material
Mn3Fe3(CoO8)2
ID:
mp-768595
Final Magnetic Moment25.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + MnO2 + Fe2O3 + O2 |
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 MauguinCm [8] |
HallC 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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 1> | <1 0 0> | 254.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 254.1 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 203.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 305.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 238.3 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 254.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 158.9 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 238.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.0 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 203.3 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 101.7 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 238.4 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.5 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 317.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 299.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.9 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 254.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 101.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 238.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 254.1 |
| Ag (mp-124) | <1 0 0> | <1 0 1> | 238.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 60.0 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 179.9 |
| GaSe (mp-1943) | <1 1 0> | <1 0 1> | 238.4 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 299.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.0 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 152.5 |
| BN (mp-984) | <1 1 1> | <1 1 1> | 238.3 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 119.9 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 239.9 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 254.1 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 254.1 |
| GaSe (mp-1943) | <1 0 0> | <1 0 0> | 203.3 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 266.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 239.9 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 299.8 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 299.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 317.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 305.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 305.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 177.6 |
| LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 238.4 |
| LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 254.1 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.0 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 238.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 299.8 |
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 |
|---|---|---|---|
| Ti5Mn3O16 (mp-776807) | 0.1569 | 0.095 | 3 |
| Fe3Co5O16 (mp-771657) | 0.1049 | 0.117 | 3 |
| Mn5Sb3O16 (mp-771391) | 0.1749 | 0.096 | 3 |
| Mn5Fe3O16 (mp-773198) | 0.1572 | 0.097 | 3 |
| Cr3Co5O16 (mp-771924) | 0.1289 | 0.096 | 3 |
| Mn2Fe3Co3O16 (mp-772328) | 0.1465 | 0.109 | 4 |
| Ti3Mn3Cr2O16 (mp-770915) | 0.1418 | 0.093 | 4 |
| Mn3Cr2Sb3O16 (mp-775041) | 0.1272 | 0.094 | 4 |
| Mn3Fe2Sb3O16 (mp-771758) | 0.1321 | 0.099 | 4 |
| Mn3Cr3(CoO8)2 (mp-780886) | 0.1563 | 0.085 | 4 |
| MnO2 (mp-773240) | 0.2519 | 0.028 | 2 |
| VO2 (mp-715553) | 0.2972 | 0.070 | 2 |
| TiO2 (mp-756587) | 0.2565 | 0.111 | 2 |
| CoO2 (mp-769849) | 0.2384 | 0.049 | 2 |
| VO2 (mvc-12071) | 0.3377 | 0.086 | 2 |
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 O |
Final Energy/Atom-6.3332 eV |
Corrected Energy-180.2237 eV
-180.2237 eV = -151.9975 eV (uncorrected energy) - 16.9896 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)