material
LiFeP2O7
ID:
mp-849490
Final Magnetic Moment0.753 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-2.339 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeP2O7 |
Band Gap0.000 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 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 0> | <0 0 1> | 94.4 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 108.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 129.0 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 108.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 283.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 283.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 283.1 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 258.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 283.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.9 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 283.1 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 258.0 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 108.4 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 283.1 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.9 |
| GaP (mp-2490) | <1 1 0> | <1 0 1> | 129.0 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 216.9 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 108.4 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 283.1 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 188.7 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 108.4 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 108.4 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 129.0 |
| MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 258.0 |
| Ga2O3 (mp-886) | <1 1 1> | <1 1 1> | 166.4 |
| Si (mp-149) | <1 1 0> | <1 0 1> | 129.0 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 188.7 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 283.1 |
| ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 210.8 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.4 |
| CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 210.8 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 108.4 |
| CsI (mp-614603) | <1 1 0> | <1 0 1> | 258.0 |
| ZnO (mp-2133) | <1 0 0> | <1 0 -1> | 157.1 |
| TiO2 (mp-390) | <0 0 1> | <0 0 1> | 188.7 |
| TiO2 (mp-390) | <1 1 0> | <1 0 -1> | 157.1 |
| GaSb (mp-1156) | <1 0 0> | <0 0 1> | 188.7 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 108.4 |
| SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 216.9 |
| LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 210.8 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 129.0 |
| CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 129.0 |
| ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 188.7 |
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 |
|---|---|---|---|
| Co3(P2O7)2 (mp-767437) | 0.6259 | 0.178 | 3 |
| V2CoO7 (mvc-11380) | 0.5894 | 0.158 | 3 |
| Ta2CoO7 (mvc-7566) | 0.6205 | 0.331 | 3 |
| CoTe2O7 (mvc-7611) | 0.5661 | 0.343 | 3 |
| Fe3(AsO4)4 (mvc-6284) | 0.6248 | 0.369 | 3 |
| LiFeP2O7 (mp-782726) | 0.2116 | 0.206 | 4 |
| LiMnP2O7 (mp-850459) | 0.2000 | 0.242 | 4 |
| LiMnP2O7 (mp-849692) | 0.1918 | 0.064 | 4 |
| LiFeP2O7 (mp-849550) | 0.1854 | 0.280 | 4 |
| LiMnP2O7 (mp-777143) | 0.1905 | 0.201 | 4 |
| Li2Mn2P4H3O16 (mp-763324) | 0.6208 | 0.057 | 5 |
| Li2Cr2P4H3O16 (mp-763238) | 0.5687 | 0.046 | 5 |
| Li2Fe2P4H3O16 (mp-763237) | 0.5884 | 0.055 | 5 |
| Li2SbP(OF3)2 (mp-776357) | 0.6160 | 0.088 | 5 |
| LiCoPO4F (mp-776411) | 0.6359 | 0.115 | 5 |
| Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.6573 | 0.738 | 6 |
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-6.7205 eV |
Corrected Energy-652.5991 eV
-652.5991 eV = -591.4069 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 21.8640 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)