material
LiFe(PO3)4
ID:
mp-763747
DOI:
10.17188/1293851
Final Magnetic Moment20.007 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-2.509 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(PO3)4 |
Band Gap1.422 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 124.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.1 |
| GaAs (mp-2534) | <1 0 0> | <0 1 1> | 131.1 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 231.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 231.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 131.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 131.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 131.1 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 231.9 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 131.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 231.9 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 231.9 |
| CdS (mp-672) | <1 1 1> | <0 1 1> | 262.2 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 231.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 231.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 262.2 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 124.1 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 262.2 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 231.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 211.8 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 231.9 |
| KCl (mp-23193) | <1 0 0> | <1 1 0> | 163.2 |
| Al (mp-134) | <1 0 0> | <0 1 1> | 131.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 231.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 309.2 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 131.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 124.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 231.9 |
| MgO (mp-1265) | <1 0 0> | <1 1 0> | 163.2 |
| GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 131.1 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 231.9 |
| GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 131.1 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 248.3 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 231.9 |
| TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 131.1 |
| TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 231.9 |
| TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 131.1 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 124.1 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 309.2 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 231.9 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 154.6 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 231.9 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 124.1 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 124.1 |
| Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 105.9 |
| C (mp-48) | <1 0 0> | <0 1 0> | 211.8 |
| C (mp-48) | <1 0 1> | <0 1 1> | 262.2 |
| C (mp-48) | <1 1 1> | <0 0 1> | 231.9 |
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 |
|---|---|---|---|
| Cr(PO3)2 (mp-775457) | 0.4710 | 0.022 | 3 |
| Ti3TeO8 (mp-774922) | 0.5173 | 0.074 | 3 |
| Cu(PO3)2 (mp-17224) | 0.6024 | 0.000 | 3 |
| MnPO4 (mp-566973) | 0.6057 | 0.003 | 3 |
| Cu(PO3)2 (mp-558839) | 0.6123 | 0.000 | 3 |
| Li2Cr(PO3)4 (mp-774367) | 0.5793 | 0.077 | 4 |
| LiFe(PO3)4 (mp-762469) | 0.5954 | 0.081 | 4 |
| LiCu(PO3)3 (mp-759767) | 0.5741 | 0.049 | 4 |
| LiBi(PO3)4 (mp-759360) | 0.3506 | 0.092 | 4 |
| LiMn(PO3)4 (mp-850094) | 0.5028 | 0.101 | 4 |
| Cs2NaAl(PO4)2 (mp-581862) | 0.7150 | 0.000 | 5 |
| NaZnFe2(PO4)3 (mp-566178) | 0.7215 | 0.005 | 5 |
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-6.9567 eV |
Corrected Energy-545.5247 eV
-545.5247 eV = -500.8827 eV (uncorrected energy) - 33.7099 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)