material
Li3Mn2(PO4)3
ID:
mp-762864
DOI:
10.17188/1292989
Final Magnetic Moment8.000 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-2.533 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + Li3PO4 |
Band Gap0.817 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
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%)
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 1 0> | 211.5 |
| AlN (mp-661) | <1 1 0> | <1 1 -1> | 164.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.6 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 134.8 |
| GaN (mp-804) | <0 0 1> | <1 0 -1> | 126.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 106.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 106.5 |
| InAs (mp-20305) | <1 1 1> | <1 0 1> | 134.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.3 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 211.5 |
| Ag (mp-124) | <1 0 0> | <0 1 1> | 260.0 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 134.8 |
| BN (mp-984) | <1 1 1> | <1 0 1> | 134.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 226.7 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.9 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 302.3 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.6 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 106.5 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 302.3 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 226.7 |
| C (mp-66) | <1 1 1> | <0 0 1> | 226.7 |
| PbS (mp-21276) | <1 1 0> | <1 0 0> | 106.5 |
| PbS (mp-21276) | <1 1 1> | <1 0 -1> | 126.1 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.1 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 151.1 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 302.3 |
| Ni (mp-23) | <1 1 1> | <1 0 -1> | 126.1 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.6 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 106.5 |
| PbSe (mp-2201) | <1 1 1> | <1 0 1> | 134.8 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.1 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 212.9 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 260.0 |
| NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 302.3 |
| MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 134.8 |
| MoSe2 (mp-1634) | <1 0 1> | <0 1 1> | 260.0 |
| Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 212.9 |
| Si (mp-149) | <1 0 0> | <0 0 1> | 151.1 |
| Au (mp-81) | <1 0 0> | <0 1 1> | 260.0 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.6 |
| CdSe (mp-2691) | <1 1 0> | <1 0 0> | 106.5 |
| CdSe (mp-2691) | <1 1 1> | <1 0 1> | 134.8 |
| C (mp-48) | <0 0 1> | <1 0 -1> | 126.1 |
| C (mp-48) | <1 1 0> | <1 0 1> | 134.8 |
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 |
|---|---|---|---|
| Ni2PO5 (mp-769619) | 0.4806 | 0.014 | 3 |
| Mn2PO5 (mp-770540) | 0.4568 | 0.016 | 3 |
| LiV2O5 (mp-777667) | 0.5340 | 0.000 | 3 |
| Fe4(PO4)3 (mp-31780) | 0.5278 | 0.009 | 3 |
| Fe2PO5 (mp-24982) | 0.4992 | 0.011 | 3 |
| Li3Co2(PO4)3 (mp-774040) | 0.2517 | 0.055 | 4 |
| Li3Fe2(PO4)3 (mp-504385) | 0.2556 | 0.033 | 4 |
| Li2Mn3(PO4)3 (mp-772451) | 0.2421 | 0.062 | 4 |
| Li3V2(PO4)3 (mp-705382) | 0.2578 | 0.038 | 4 |
| Li3Fe2(PO4)3 (mp-705422) | 0.2066 | 0.033 | 4 |
| Li4Mn5Fe(PO4)6 (mp-777439) | 0.2416 | 0.066 | 5 |
| Li4Mn5Co(PO4)6 (mp-765461) | 0.2333 | 0.070 | 5 |
| Li4Mn5Ni(PO4)6 (mp-868758) | 0.2265 | 0.064 | 5 |
| Li4Mn5Cr(PO4)6 (mp-763334) | 0.2383 | 0.066 | 5 |
| Li2MnFe2(PO4)3 (mp-767440) | 0.2327 | 0.060 | 5 |
| Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.2911 | 0.100 | 6 |
| Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.2903 | 0.085 | 6 |
| Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.2641 | 0.082 | 6 |
| Li4Mn2VNi3(PO4)6 (mp-770417) | 0.2917 | 0.072 | 6 |
| Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2898 | 0.071 | 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-6.9181 eV |
Corrected Energy-600.6013 eV
-600.6013 eV = -553.4445 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 13.4468 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)