material
Li3Fe3(PO4)4
ID:
mp-31842
DOI:
10.17188/1205934
Final Magnetic Moment30.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.529 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe2(PO4)3 + FePO4 |
Band Gap2.079 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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) | <1 0 1> | <0 1 0> | 234.2 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 214.9 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 312.3 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 249.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 249.9 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 297.0 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.0 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.4 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.5 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 234.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 249.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 312.3 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.5 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 214.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 312.4 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.5 |
| InAs (mp-20305) | <1 0 0> | <1 0 -1> | 297.0 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 99.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 312.4 |
| CdS (mp-672) | <1 0 1> | <1 1 0> | 226.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 156.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 226.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.5 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 249.9 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 312.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 312.4 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 312.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 249.9 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 312.3 |
| Al (mp-134) | <1 0 0> | <1 0 -1> | 99.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 187.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 312.4 |
| TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 99.0 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 249.9 |
| SiC (mp-7631) | <1 1 1> | <0 0 1> | 249.9 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 125.0 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 297.0 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 246.8 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 312.3 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 312.4 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 234.2 |
| C (mp-66) | <1 1 0> | <0 1 0> | 312.3 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 164.5 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 187.5 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 198.0 |
| PbS (mp-21276) | <1 0 0> | <1 0 -1> | 297.0 |
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 |
|---|---|---|---|
| Li3Fe3(PO4)4 (mp-504189) | 0.2674 | 0.006 | 4 |
| Li3Co3(PO4)4 (mp-31609) | 0.2787 | 0.013 | 4 |
| Li3Mn3(PO4)4 (mp-32029) | 0.2853 | 0.001 | 4 |
| Li3V3(PO4)4 (mp-32528) | 0.2960 | 0.011 | 4 |
| Li3Mn3(PO4)4 (mp-585338) | 0.3091 | 0.004 | 4 |
| Mg3(AsO4)2 (mp-756919) | 0.5995 | 0.000 | 3 |
| Mg3(PO4)2 (mp-14396) | 0.6140 | 0.000 | 3 |
| Zn3(AsO4)2 (mp-16834) | 0.5695 | 0.000 | 3 |
| Co3(PO4)2 (mp-19264) | 0.5916 | 0.000 | 3 |
| Cr4P2O9 (mp-773396) | 0.6455 | 0.062 | 3 |
| KNiPH2O5 (mp-644129) | 0.6898 | 0.000 | 5 |
| KCoPH2O5 (mp-643954) | 0.7098 | 0.002 | 5 |
| Na3LiSbP2O9 (mp-761144) | 0.7184 | 0.083 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv O P Fe_pv |
Final Energy/Atom-6.8473 eV |
Corrected Energy-394.9302 eV
-394.9302 eV = -356.0589 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.3980 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- Li ion battery electrode
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)