material
Li2FeO2F
ID:
mp-781963
DOI:
10.17188/1307601
Final Magnetic Moment10.000 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-2.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiF |
Band Gap1.836 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 99.1 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 99.1 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 144.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 122.0 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 87.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 137.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.5 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.4 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.9 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.4 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 327.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.6 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 122.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 175.4 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 266.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 144.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 172.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.6 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 215.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.3 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.9 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.6 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 223.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 218.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 335.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 223.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.5 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 305.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 224.8 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.3 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 218.5 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.4 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 144.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 175.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 205.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 160.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 258.2 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.7 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 160.2 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 301.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.1 |
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 |
|---|---|---|---|
| Li4Fe3CuO8 (mp-763924) | 0.0563 | 0.026 | 4 |
| Li2VO2F (mp-764686) | 0.0076 | 0.003 | 4 |
| Li2MnO2F (mp-767107) | 0.0474 | 0.061 | 4 |
| Li4FeCu3O8 (mp-771812) | 0.0574 | 0.060 | 4 |
| Li4Ti3CrO8 (mp-773275) | 0.0486 | 0.106 | 4 |
| GdBi (mp-614481) | 0.2470 | 0.000 | 2 |
| AlAs (mp-988940) | 0.2286 | 0.277 | 2 |
| VO (mp-714885) | 0.2210 | 0.029 | 2 |
| AgTe3 (mp-28246) | 0.1822 | 0.010 | 2 |
| HgO (mp-545619) | 0.2152 | 0.146 | 2 |
| NaGdSe2 (mp-999489) | 0.0274 | 0.000 | 3 |
| LiMnO2 (mp-25539) | 0.0629 | 0.080 | 3 |
| LiCuO2 (mp-25372) | 0.0583 | 0.073 | 3 |
| LiTiO2 (mp-25417) | 0.0378 | 0.022 | 3 |
| LiNiO2 (mp-25592) | 0.0585 | 0.014 | 3 |
| S (mp-10869) | 0.3134 | 0.622 | 1 |
| Hg (mp-982872) | 0.2669 | 0.020 | 1 |
| K (mp-998881) | 0.2727 | 0.108 | 1 |
| P (mp-604573) | 0.2910 | 0.141 | 1 |
| Te (mp-10654) | 0.2379 | 0.044 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points20 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.6814 eV |
Corrected Energy-76.4518 eV
-76.4518 eV = -68.1767 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
Submitted by
User remarks:
- supplementary compounds from MIT matgen database
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)