material
Li9Mg12Fe(PO4)12
ID:
mp-745203
DOI:
10.17188/1288426
Final Magnetic Moment3.828 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-2.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.936 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMgPO4 + Li3Fe2(PO4)3 + Mg3(PO4)2 |
Band Gap0.838 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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| BN (mp-984) | <1 1 1> | <0 0 1> | 277.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 277.2 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 226.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.2 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 277.2 |
| MgO (mp-1265) | <1 0 0> | <1 -1 0> | 164.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 1 -1> | 226.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 277.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 206.7 |
| Ga2O3 (mp-886) | <1 1 -1> | <1 -1 0> | 164.5 |
| ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 277.2 |
| CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 157.1 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 103.3 |
| Cu (mp-30) | <1 0 0> | <1 0 -1> | 157.1 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 277.2 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 277.2 |
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 |
|---|---|---|---|
| Li3Cr(PO4)2 (mp-767635) | 0.6621 | 0.078 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Mg_pv Fe_pv P O |
Final Energy/Atom-6.1187 eV |
Corrected Energy-511.4722 eV
-511.4722 eV = -501.7321 eV (uncorrected energy) - 7.0070 eV (MP Anion Correction) - 2.7330 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)