material
LiV2(OF)3
ID:
mp-777966
DOI:
10.17188/1305384
Final Magnetic Moment6.001 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-2.737 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O7 + Li3VF6 + LiVF4 + VO2 |
Band Gap1.104 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 ↑ ↓
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 1> | <0 0 1> | 344.1 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 221.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 367.0 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 206.4 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 298.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 298.2 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 212.9 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 114.7 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 275.2 |
| GaN (mp-804) | <0 0 1> | <1 -1 1> | 243.4 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 183.5 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 288.8 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 141.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 344.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 367.0 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 344.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.6 |
| KCl (mp-23193) | <1 0 0> | <0 1 1> | 288.8 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 275.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 344.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 276.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 114.7 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 275.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 367.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 252.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 295.4 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 344.1 |
| CdS (mp-672) | <1 0 1> | <1 0 1> | 292.8 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.1 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 288.8 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 206.4 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 344.1 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 275.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 278.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 275.2 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 288.8 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 219.6 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 298.2 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 367.0 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 321.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 344.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 288.8 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 206.4 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 209.0 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 139.4 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 298.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 344.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 298.2 |
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 |
|---|---|---|---|
| LiV2OF5 (mp-764220) | 0.4868 | 0.050 | 4 |
| LiMn3(OF3)2 (mp-767125) | 0.5307 | 0.055 | 4 |
| LiV2(OF)3 (mp-779054) | 0.4765 | 0.088 | 4 |
| LiV2(OF)3 (mp-782714) | 0.4531 | 0.094 | 4 |
| LiV2(OF)3 (mp-782821) | 0.3410 | 0.097 | 4 |
| V6F13 (mp-767323) | 0.6761 | 0.043 | 2 |
| VO2 (mp-715553) | 0.6515 | 0.072 | 2 |
| VO2 (mp-849511) | 0.6418 | 0.049 | 2 |
| V5O12 (mp-777580) | 0.7116 | 0.080 | 2 |
| SbO2 (mp-230) | 0.6836 | 0.000 | 2 |
| ZnTe2O5 (mp-779552) | 0.4842 | 0.018 | 3 |
| Ta3AgO8 (mp-771241) | 0.4672 | 0.010 | 3 |
| Mn6OF11 (mp-778559) | 0.4843 | 0.028 | 3 |
| Mn12O7F17 (mp-764197) | 0.4382 | 0.073 | 3 |
| Mn12O7F17 (mp-764575) | 0.4812 | 0.067 | 3 |
| Ba3LiTa3Ti5O21 (mp-677212) | 0.7337 | 0.000 | 5 |
| Ba6Li2Ti7(Sb3O14)3 (mp-772829) | 0.7105 | 0.071 | 5 |
| Ba6Li2Ta9Ti7O42 (mp-773118) | 0.7217 | 0.008 | 5 |
| Li7Zr3Nb(TeO6)4 (mp-695434) | 0.7438 | 0.016 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points36 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.4776 eV |
Corrected Energy-191.3066 eV
-191.3066 eV = -174.8940 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 6.3206 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)