material
Li6Fe2P(CO4)4
ID:
mp-771083
DOI:
10.17188/1300284
Final Magnetic Moment18.000 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-2.154 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(CO3)2 + LiFePO4 + Li2CO3 |
Band Gap1.305 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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> | 126.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 252.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 252.2 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 268.6 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.2 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 89.5 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 126.1 |
| TePb (mp-19717) | <1 1 1> | <1 1 0> | 154.6 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 268.6 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 252.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 252.2 |
| CdTe (mp-406) | <1 0 0> | <0 1 0> | 89.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 126.1 |
| CdTe (mp-406) | <1 1 1> | <1 1 0> | 154.6 |
| SiC (mp-7631) | <0 0 1> | <0 1 1> | 199.8 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 89.5 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 154.6 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 252.2 |
| GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 268.6 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 252.2 |
| InSb (mp-20012) | <1 0 0> | <0 1 0> | 89.5 |
| InSb (mp-20012) | <1 1 0> | <1 0 0> | 126.1 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 268.6 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.6 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 126.1 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 178.6 |
| C (mp-48) | <1 0 0> | <0 1 0> | 268.6 |
| TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 268.6 |
| InSb (mp-20012) | <1 1 1> | <1 1 0> | 154.6 |
| WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 199.8 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 126.1 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 154.6 |
| ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 252.2 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 126.1 |
| YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 252.2 |
| TiO2 (mp-390) | <1 0 0> | <0 1 0> | 179.0 |
| TiO2 (mp-390) | <1 1 0> | <1 1 -1> | 155.1 |
| CsI (mp-614603) | <1 1 0> | <1 0 0> | 252.2 |
| MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 89.5 |
| MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 268.6 |
| ZnO (mp-2133) | <1 0 1> | <0 1 0> | 179.0 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 268.6 |
| Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 126.1 |
| Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 268.6 |
| CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 126.1 |
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 |
|---|---|---|---|
| Ca4GdB3O10 (mp-6943) | 0.6422 | 0.000 | 4 |
| Ca5B3O9F (mp-6632) | 0.7059 | 0.000 | 4 |
| Ca4SmB3O10 (mp-6388) | 0.6419 | 0.000 | 4 |
| Ca4LaB3O10 (mp-6076) | 0.6753 | 0.000 | 4 |
| Na6Bi2B4AsO16 (mp-780412) | 0.2073 | 0.061 | 5 |
| Li6Mn2B4SO16 (mp-850370) | 0.2304 | 0.077 | 5 |
| Li6V2B4SO16 (mp-772590) | 0.2405 | 0.084 | 5 |
| Li6Mn2P(CO4)4 (mp-771904) | 0.2053 | 0.089 | 5 |
| Na6Cu2P(CO4)4 (mp-771150) | 0.2388 | 0.042 | 5 |
| Li12VNi3P4(CO7)4 (mp-767733) | 0.7086 | 0.055 | 6 |
| Na2Li4Co2C4SO16 (mp-765657) | 0.4419 | 0.055 | 6 |
| Li6FeCoP2(CO7)2 (mp-767298) | 0.7091 | 0.115 | 6 |
| Na2Li4Ni2C4SO16 (mp-765655) | 0.4658 | 0.054 | 6 |
| Na2Li4Mn2C4SO16 (mp-765654) | 0.3767 | 0.055 | 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 C O |
Final Energy/Atom-6.7377 eV |
Corrected Energy-424.1898 eV
-424.1898 eV = -390.7845 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)