material
LiV(OF)2
ID:
mp-753430
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.652 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(OF)2 |
Band Gap2.490 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 MauguinPca21 [29] |
HallP 2c 2ac |
Point Groupmm2 |
Crystal Systemorthorhombic |
Electronic Structure
Band Structure and Density of States
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 1 1> | 274.7 |
| AlN (mp-661) | <1 0 0> | <0 1 1> | 109.9 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 341.3 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 54.9 |
| AlN (mp-661) | <1 1 1> | <1 1 1> | 316.1 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 164.8 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 265.1 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 198.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 170.4 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 129.2 |
| GaN (mp-804) | <1 1 1> | <1 1 0> | 285.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.9 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 215.3 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 142.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 301.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 285.1 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 265.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 331.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 285.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 344.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 238.9 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 204.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 238.9 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 56.8 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 129.2 |
| CdS (mp-672) | <1 1 0> | <1 0 1> | 198.8 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 285.1 |
| LiF (mp-1138) | <1 1 0> | <0 1 1> | 219.8 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 204.8 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 274.7 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 301.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 258.3 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 237.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 329.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 1> | 132.5 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.2 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 227.2 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 284.0 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 215.3 |
| Ag (mp-124) | <1 1 0> | <0 1 1> | 219.8 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 204.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 102.4 |
| GaSe (mp-1943) | <1 1 0> | <0 0 1> | 238.9 |
| GaSe (mp-1943) | <1 1 1> | <0 0 1> | 238.9 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 215.3 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 238.9 |
| BN (mp-984) | <1 0 1> | <0 1 1> | 164.8 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 129.2 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 129.2 |
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 |
|---|---|---|---|
| Ni(IO3)2 (mp-780326) | 0.6692 | 0.272 | 3 |
| Mo2Cl4O (mp-690522) | 0.5783 | 0.440 | 3 |
| Li5GaO2 (mp-558082) | 0.7354 | 0.260 | 3 |
| Sn4SF6 (mp-1013750) | 0.7356 | 0.045 | 3 |
| LiV(OF)2 (mp-766149) | 0.5417 | 0.085 | 4 |
| LiV(OF)2 (mp-765940) | 0.5859 | 0.067 | 4 |
| VO2 (mp-777479) | 0.7098 | 0.026 | 2 |
| TiO2 (mp-754672) | 0.7183 | 0.032 | 2 |
| SnF2 (mp-2843) | 0.5947 | 0.002 | 2 |
| KTeHOF4 (mp-555202) | 0.7290 | 0.002 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.0929 eV |
Corrected Energy-158.5749 eV
-158.5749 eV = -146.2285 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 eV (MP Anion 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)