material
LiMn4(PO4)3
ID:
mp-849455
DOI:
10.17188/1308266
Final Magnetic Moment80.000 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-2.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + Mn3(PO4)2 |
Band Gap3.058 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 MauguinPccn [56] |
Hall-P 2ab 2ac |
Point Groupmmm |
Crystal Systemorthorhombic |
X-Ray Diffraction
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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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 261.1 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 163.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 145.3 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.1 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 138.0 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 116.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 261.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.1 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 163.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 87.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 261.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 261.1 |
| Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 261.1 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 87.0 |
| TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 232.7 |
| TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 232.7 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 145.3 |
| MgO (mp-1265) | <1 0 0> | <0 1 1> | 145.3 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 261.1 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 261.1 |
| C (mp-66) | <1 1 1> | <0 0 1> | 87.0 |
| PbS (mp-21276) | <1 0 0> | <0 1 1> | 145.3 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 261.1 |
| InP (mp-20351) | <1 0 0> | <1 1 0> | 180.5 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 261.1 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 163.1 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 87.0 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 261.1 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 261.1 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 145.3 |
| SiC (mp-11714) | <1 1 0> | <1 0 1> | 163.1 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 261.1 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 261.1 |
| C (mp-48) | <1 1 0> | <0 0 1> | 261.1 |
| NaCl (mp-22862) | <1 1 0> | <1 0 0> | 138.0 |
| ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 116.3 |
| CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 87.0 |
| CaCO3 (mp-3953) | <1 1 0> | <0 1 1> | 145.3 |
| TiO2 (mp-390) | <0 0 1> | <0 1 1> | 145.3 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 261.1 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 261.1 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 261.1 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 261.1 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 261.1 |
| LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 163.1 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 232.7 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 138.0 |
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 |
|---|---|---|---|
| LiPO3 (mp-557189) | 0.5363 | 0.001 | 3 |
| Sn4P2O9 (mp-561545) | 0.5067 | 0.006 | 3 |
| Zn3(PO4)2 (mp-557920) | 0.4690 | 0.000 | 3 |
| Fe3(SiO4)2 (mp-850744) | 0.5718 | 0.092 | 3 |
| Li4P2O7 (mp-1020666) | 0.5791 | 0.622 | 3 |
| LiFe4(PO4)3 (mp-762547) | 0.2413 | 0.057 | 4 |
| LiMn2(PO4)2 (mp-767855) | 0.3911 | 0.059 | 4 |
| LiFe2(PO4)2 (mp-767831) | 0.3916 | 0.041 | 4 |
| LiFe2(PO4)2 (mp-767094) | 0.3618 | 0.083 | 4 |
| Li2Fe(PO4)2 (mp-31815) | 0.4054 | 0.100 | 4 |
| Zn2P2HNO8 (mp-707891) | 0.6817 | 0.443 | 5 |
| KLiZnP2O7 (mp-554164) | 0.6227 | 0.000 | 5 |
| SrAl2SiN2O3 (mp-554390) | 0.6678 | 0.000 | 5 |
| NaCaGaSi2O7 (mp-698690) | 0.6903 | 0.669 | 5 |
| NaLi2B(PO4)2 (mp-1020646) | 0.6273 | 0.000 | 5 |
| Na4BeAlSi4ClO12 (mp-42508) | 0.7337 | 0.046 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.4790 eV |
Corrected Energy-658.9210 eV
-658.9210 eV = -598.3175 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 26.8936 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)