material
Li3Fe9O5F11
ID:
mp-850170
DOI:
10.17188/1308564
Final Magnetic Moment36.000 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-2.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + FeF2 + LiF |
Band Gap1.945 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
- 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 0 0> | <1 -1 1> | 218.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 302.0 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 186.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 302.0 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.8 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 227.1 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 305.5 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 302.0 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 261.2 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 195.6 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 163.8 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 167.8 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 195.9 |
| BN (mp-984) | <1 1 1> | <0 1 -1> | 295.5 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 305.5 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 254.4 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 130.6 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 234.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 268.5 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 183.3 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 302.0 |
| LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 311.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 305.5 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 326.5 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 311.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 254.4 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 227.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 234.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 151.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 221.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 311.1 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.0 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 227.1 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 195.6 |
| InAs (mp-20305) | <1 1 0> | <1 1 -1> | 163.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 227.1 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 302.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 65.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 248.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 -1> | 221.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 325.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 326.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 234.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 227.1 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 227.1 |
| CdS (mp-672) | <1 0 1> | <0 1 -1> | 295.5 |
| TeO2 (mp-2125) | <0 1 1> | <1 -1 1> | 218.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.6 |
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 |
|---|---|---|---|
| Li3Mn8(OF3)4 (mp-763504) | 0.3556 | 0.070 | 4 |
| Li3Fe8O3F13 (mp-764637) | 0.3395 | 0.061 | 4 |
| LiVOF2 (mp-765260) | 0.5715 | 0.080 | 4 |
| Li3Ni8(OF3)4 (mp-765304) | 0.3899 | 0.077 | 4 |
| Li2Ni3OF6 (mp-765800) | 0.5280 | 0.065 | 4 |
| Al2O3 (mp-752826) | 0.7048 | 0.079 | 2 |
| Al2O3 (mp-685036) | 0.6499 | 0.111 | 2 |
| Mg17(As3O16)2 (mp-757303) | 0.4172 | 0.006 | 3 |
| Mg17(As3O16)2 (mp-531778) | 0.3937 | 0.000 | 3 |
| Ni17(As3O16)2 (mp-705872) | 0.4508 | 0.000 | 3 |
| Co8As3O16 (mp-699375) | 0.4493 | 0.045 | 3 |
| Ni17(As3O16)2 (mp-764249) | 0.4706 | 0.004 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.7453 eV |
Corrected Energy-188.9772 eV
-188.9772 eV = -160.8687 eV (uncorrected energy) - 24.5970 eV (MP Advanced Correction) - 3.5114 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)