material
Li4Fe2(PO4)3
ID:
mp-772975
Final Magnetic Moment5.000 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-2.408 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.189 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Li3Fe3(PO4)4 + Li3PO4 |
Band Gap1.544 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
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) | <1 1 0> | <1 1 -1> | 244.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 275.9 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 275.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 307.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 244.8 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 139.1 |
| KCl (mp-23193) | <1 1 0> | <1 0 1> | 232.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 307.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 275.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.5 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 275.9 |
| CdS (mp-672) | <0 0 1> | <1 1 -1> | 122.4 |
| CdS (mp-672) | <1 0 0> | <1 0 1> | 232.9 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 278.2 |
| Te2W (mp-22693) | <0 1 1> | <1 1 1> | 278.2 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 307.8 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 184.7 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 310.6 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 206.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 69.0 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 206.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 234.7 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 122.4 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 275.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 307.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 210.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 246.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 184.7 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 310.6 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 278.2 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 210.4 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 210.4 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 234.7 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 210.4 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 278.2 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 275.9 |
| LaF3 (mp-905) | <1 0 0> | <1 0 0> | 275.9 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 184.7 |
| PbS (mp-21276) | <1 1 0> | <1 0 1> | 155.3 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 275.9 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 246.2 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 275.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 275.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 232.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 210.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 232.9 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 275.9 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 275.9 |
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 |
|---|---|---|---|
| YReN3 (mp-989628) | 0.5669 | 0.009 | 3 |
| MnCrO4 (mp-769911) | 0.5617 | 0.073 | 3 |
| MgCrO4 (mp-540704) | 0.5644 | 0.902 | 3 |
| CoSiO3 (mp-699575) | 0.5670 | 0.020 | 3 |
| MgSiO3 (mp-5834) | 0.5685 | 0.026 | 3 |
| Li3In2(PO4)3 (mp-6425) | 0.2858 | 0.003 | 4 |
| Li4Co2(PO4)3 (mp-773927) | 0.2770 | 0.077 | 4 |
| Li4Ni2(PO4)3 (mp-773629) | 0.2643 | 0.114 | 4 |
| Li4V2(PO4)3 (mp-777185) | 0.0820 | 0.040 | 4 |
| Li3Mo2(PO4)3 (mp-32098) | 0.2768 | 0.000 | 4 |
| MoO2 (mvc-6944) | 0.7135 | 0.281 | 2 |
| Li4MnV(PO4)3 (mp-770573) | 0.2741 | 0.213 | 5 |
| Li8Mn3V(PO4)6 (mp-770215) | 0.2875 | 0.036 | 5 |
| Li4MnV(PO4)3 (mp-770171) | 0.2721 | 0.102 | 5 |
| Li4MnV(PO4)3 (mp-770136) | 0.0682 | 0.198 | 5 |
| Li8TiMn3(PO4)6 (mp-770122) | 0.2355 | 0.035 | 5 |
| Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.5641 | 0.080 | 6 |
| Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5389 | 0.086 | 6 |
| Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4959 | 0.080 | 6 |
| Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5120 | 1.367 | 6 |
| Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5156 | 0.778 | 6 |
| Ca2Al2FeSi4BHO16 (mp-540713) | 0.7246 | 0.068 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.5172 eV |
Corrected Energy-301.5088 eV
-301.5088 eV = -273.7219 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 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)