material
Li3Fe(PO4)2
ID:
mp-761514
DOI:
10.17188/1292041
Final Magnetic Moment20.000 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-2.535 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.093 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. |
Density2.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe2(PO4)3 + Li3PO4 |
Band Gap1.925 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 266.0 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 93.2 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 133.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 354.7 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.6 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 177.3 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 216.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 133.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 177.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.0 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 288.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 301.2 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 261.3 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 216.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 354.7 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.9 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 301.2 |
| Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 225.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 216.6 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 279.7 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.6 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 177.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 354.7 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 225.9 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 225.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 266.0 |
| Ag (mp-124) | <1 1 1> | <1 1 -1> | 150.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 354.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 310.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 221.7 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 354.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 310.4 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 310.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 186.4 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 301.2 |
| Al (mp-134) | <1 1 1> | <1 0 -1> | 301.2 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 301.2 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 216.6 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 221.7 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.4 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 216.6 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 150.6 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 288.9 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 177.3 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 216.6 |
| C (mp-66) | <1 0 0> | <1 0 0> | 216.6 |
| C (mp-66) | <1 1 0> | <0 0 1> | 354.7 |
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 |
|---|---|---|---|
| Sr7Al12O25 (mp-685242) | 0.6218 | 0.109 | 3 |
| Ti2CdO6 (mp-676240) | 0.6133 | 0.544 | 3 |
| Li2Cr2O7 (mp-772666) | 0.6153 | 0.073 | 3 |
| Si2Ag6O7 (mp-541728) | 0.6025 | 0.046 | 3 |
| Ag6Ge2O7 (mp-15487) | 0.6471 | 0.006 | 3 |
| Li2CoSi3O8 (mp-764963) | 0.5881 | 0.085 | 4 |
| LiMnPO4 (mp-861491) | 0.5843 | 0.079 | 4 |
| CrHg3(SO2)2 (mp-565438) | 0.4979 | 0.335 | 4 |
| LiSnPO4 (mp-757885) | 0.5559 | 0.077 | 4 |
| CaSn2(PO4)2 (mvc-9564) | 0.5828 | 0.058 | 4 |
| K2LiVPO6 (mp-764301) | 0.5085 | 0.087 | 5 |
| Ce4Si4N7ClO3 (mp-677082) | 0.6065 | 0.022 | 5 |
| Nd4Si4N7ClO3 (mp-677703) | 0.6011 | 0.000 | 5 |
| Pr4Si4N7ClO3 (mp-699390) | 0.6067 | 0.000 | 5 |
| KNaLi2(SO4)2 (mp-14484) | 0.6317 | 0.000 | 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-6.5445 eV |
Corrected Energy-399.8962 eV
-399.8962 eV = -366.4909 eV (uncorrected energy) - 22.4733 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)