material
LiFePO4
ID:
mp-765963
DOI:
10.17188/1296459
Final Magnetic Moment32.000 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-2.468 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density3.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 |
Band Gap3.119 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 354.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 118.2 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 197.0 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 275.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 78.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 248.8 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 157.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 275.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 78.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 275.5 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 315.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.3 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 165.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 197.0 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 315.3 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 248.8 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 315.3 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 236.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 142.9 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 315.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 157.6 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.0 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 275.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 354.7 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.0 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 248.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 315.3 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 236.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 183.6 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 197.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 197.0 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 137.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 315.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 275.5 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 315.3 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 315.3 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 354.7 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 197.0 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 197.0 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 315.3 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 354.7 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 315.3 |
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 |
|---|---|---|---|
| ZnCuP2O7 (mvc-5547) | 0.4812 | 0.027 | 4 |
| ZnCu2(PO4)2 (mvc-9496) | 0.4777 | 0.056 | 4 |
| Li2CuP2O7 (mp-758486) | 0.4557 | 0.083 | 4 |
| LiNi4(PO4)3 (mp-761496) | 0.4851 | 0.072 | 4 |
| LiNiPO4 (mp-762160) | 0.3720 | 0.096 | 4 |
| Na2V2O5 (mp-780306) | 0.5751 | 0.099 | 3 |
| Cu4P2O9 (mp-5169) | 0.5747 | 0.011 | 3 |
| GePbO3 (mp-554699) | 0.5810 | 0.000 | 3 |
| Na2Si3O7 (mp-556198) | 0.5705 | 0.017 | 3 |
| Na2Ti2O5 (mp-762058) | 0.5665 | 0.033 | 3 |
| Li3SiBiBO7 (mp-771028) | 0.5273 | 0.096 | 5 |
| Li3PWCO7 (mp-25656) | 0.4467 | 0.275 | 5 |
| Li3FePCO7 (mp-761318) | 0.6077 | 0.032 | 5 |
| Li3CrPCO7 (mp-767343) | 0.5783 | 0.082 | 5 |
| Li3CrPCO7 (mp-767892) | 0.6084 | 0.082 | 5 |
| Li12CrFe3P4(CO7)4 (mp-767748) | 0.6041 | 0.047 | 6 |
| Li12Mn3CrP4(CO7)4 (mp-767734) | 0.5798 | 0.060 | 6 |
| Li6MnFeP2(CO7)2 (mp-767285) | 0.6044 | 0.047 | 6 |
| Li6MnCrP2(CO7)2 (mp-767287) | 0.5865 | 0.066 | 6 |
| Li12Cr3FeP4(CO7)4 (mp-767736) | 0.6038 | 0.067 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points6 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.7502 eV |
Corrected Energy-422.3489 eV
-422.3489 eV = -378.0116 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 21.8640 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)