material
Li3FePCO7
ID:
mp-767885
DOI:
10.17188/1297990
Final Magnetic Moment16.000 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-2.365 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Li2CO3 |
Band Gap4.201 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 |
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%)
X-Ray Absorption Spectra
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 210.4 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 122.1 |
| AlN (mp-661) | <0 0 1> | <1 1 -1> | 212.4 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 63.0 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 250.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 328.9 |
| GaAs (mp-2534) | <1 0 0> | <1 1 1> | 134.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 305.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 315.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 122.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 244.2 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 252.0 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 209.0 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 197.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 328.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 328.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 122.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 315.0 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 134.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 206.7 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 263.1 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 305.3 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 134.2 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 263.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 65.8 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 197.3 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.0 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.2 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 65.8 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 83.4 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 126.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 61.1 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 305.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 305.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 189.0 |
| GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 212.4 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 244.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 305.3 |
| BN (mp-984) | <1 0 1> | <1 0 -1> | 263.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 105.2 |
| MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 209.0 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 244.2 |
| Al (mp-134) | <1 1 0> | <0 1 1> | 206.7 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 328.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 65.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 210.4 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 105.2 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 189.0 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 126.0 |
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 |
|---|---|---|---|
| Na2Ti2O5 (mp-779729) | 0.7036 | 0.037 | 3 |
| Hg2SeO5 (mp-30123) | 0.7449 | 0.000 | 3 |
| NaLiCO3 (mp-559533) | 0.6147 | 0.000 | 4 |
| CaAlBO4 (mp-559759) | 0.6601 | 0.000 | 4 |
| NaLiCO3 (mp-557375) | 0.6053 | 0.000 | 4 |
| NaLiCO3 (mp-556783) | 0.4977 | 0.000 | 4 |
| Na3B3H2O7 (mp-720583) | 0.6609 | 0.000 | 4 |
| Li3MnPCO7 (mp-767886) | 0.1119 | 0.064 | 5 |
| Li3MnPCO7 (mp-767884) | 0.0879 | 0.063 | 5 |
| Li3FePCO7 (mp-767878) | 0.0692 | 0.052 | 5 |
| Li3MnPCO7 (mp-767876) | 0.0911 | 0.063 | 5 |
| Li3FePCO7 (mp-767875) | 0.0385 | 0.053 | 5 |
| Li6MnCrP2(CO7)2 (mp-767287) | 0.3205 | 0.066 | 6 |
| NaLi5Mn2P2(CO7)2 (mp-773539) | 0.3136 | 0.050 | 6 |
| NaLi5Mn2P2(CO7)2 (mp-773931) | 0.3007 | 0.048 | 6 |
| NaLi5Mn2P2(CO7)2 (mp-773772) | 0.2782 | 0.047 | 6 |
| NaLi5Mn2P2(CO7)2 (mp-774181) | 0.3277 | 0.049 | 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-6.6505 eV |
Corrected Energy-376.4211 eV
-376.4211 eV = -345.8250 eV (uncorrected energy) - 19.6641 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)