material
LiFe3P4O15
ID:
mp-705381
DOI:
10.17188/1285908
Final Magnetic Moment10.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeP2O7 + FePO4 |
Band Gap2.179 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 208.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 278.6 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 278.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 188.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 208.9 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 208.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.3 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 208.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 208.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 208.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 69.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 208.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 264.5 |
| GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 188.7 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 208.9 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 278.6 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 69.6 |
| KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 139.3 |
| KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 139.3 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 278.6 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 208.9 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 208.9 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 188.7 |
| SiC (mp-11714) | <1 0 1> | <0 1 0> | 224.8 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 208.9 |
| C (mp-48) | <0 0 1> | <0 1 1> | 132.2 |
| ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 264.5 |
| CsI (mp-614603) | <1 1 1> | <0 0 1> | 208.9 |
| TiO2 (mp-390) | <1 1 0> | <0 0 1> | 208.9 |
| ZnO (mp-2133) | <1 0 0> | <0 0 1> | 69.6 |
| ZnO (mp-2133) | <1 1 1> | <1 0 0> | 188.7 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 208.9 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 278.6 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 278.6 |
| LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 139.3 |
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 |
|---|---|---|---|
| Co5(P2O7)4 (mp-704226) | 0.5154 | 0.113 | 3 |
| Co3P3O11 (mp-31610) | 0.4982 | 0.171 | 3 |
| Fe3P3O11 (mp-540050) | 0.4891 | 0.037 | 3 |
| Ni5(P2O7)4 (mp-705436) | 0.5102 | 0.202 | 3 |
| Co3P3O11 (mp-585210) | 0.4896 | 0.171 | 3 |
| Li2NiP2O7 (mp-779408) | 0.5127 | 0.084 | 4 |
| LiMn5(P2O7)4 (mp-540517) | 0.5205 | 0.034 | 4 |
| LiFe5(P2O7)4 (mp-705376) | 0.4890 | 0.035 | 4 |
| LiMnP2O7 (mp-31971) | 0.5097 | 0.021 | 4 |
| LiMn5(P2O7)4 (mp-704252) | 0.4501 | 0.034 | 4 |
| Mn4Si3AsHO13 (mp-744991) | 0.4924 | 0.009 | 5 |
| Mn6VSi5HO19 (mp-744654) | 0.6053 | 0.004 | 5 |
| LiVSi4(HO6)2 (mp-764331) | 0.6402 | 0.097 | 5 |
| Li3VSi4(HO6)2 (mp-770607) | 0.6216 | 0.030 | 5 |
| LiMnH4(SO5)2 (mp-771543) | 0.6327 | 0.027 | 5 |
| Na4Be2Si6Sn(HO5)4 (mp-706336) | 0.7246 | 0.000 | 6 |
| KNaZr2Be(PO4)4 (mp-684950) | 0.6146 | 0.936 | 6 |
| K2NaCa2TiSi7HO20 (mp-720410) | 0.6194 | 0.000 | 7 |
| Ca2Al2FeSi4BHO16 (mp-540713) | 0.6648 | 0.002 | 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-6.9971 eV |
Corrected Energy-718.6689 eV
-718.6689 eV = -643.7355 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 32.7960 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)