material
Li3VO3F2
ID:
mp-850210
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-2.690 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + LiF |
Band Gap3.340 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 258.4 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 217.8 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 222.5 |
| Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 292.6 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 290.4 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 231.9 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 172.3 |
| AlN (mp-661) | <1 0 1> | <1 1 -1> | 195.1 |
| AlN (mp-661) | <1 1 0> | <0 1 0> | 290.4 |
| AlN (mp-661) | <1 1 1> | <1 0 -1> | 195.4 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 260.6 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 195.4 |
| GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 65.1 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 0> | 231.9 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 208.6 |
| GaSe (mp-1943) | <1 1 0> | <1 0 1> | 222.5 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 324.7 |
| BN (mp-984) | <1 0 0> | <1 0 -1> | 195.4 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 185.5 |
| BN (mp-984) | <1 1 0> | <1 0 1> | 296.7 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 172.3 |
| BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 290.4 |
| LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 260.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 324.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 185.5 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 231.9 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 313.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.2 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 195.4 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 325.7 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 268.2 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 46.4 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 290.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 -1> | 292.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 290.4 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 217.8 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 185.5 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.8 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 278.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 46.4 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 222.5 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.0 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 292.6 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 65.1 |
| TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 139.2 |
| TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 156.5 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 139.2 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 156.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 325.7 |
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 |
|---|---|---|---|
| ZnCuO2 (mvc-4640) | 0.6677 | 0.202 | 3 |
| Li2V2S5 (mp-756394) | 0.6282 | 0.116 | 3 |
| Li2Ti2S5 (mp-753863) | 0.5615 | 0.072 | 3 |
| Mg2ReN3 (mp-1029627) | 0.5913 | 0.000 | 3 |
| Ca2Fe2O5 (mp-1096887) | 0.6904 | 0.610 | 3 |
| Li4Mn(OF)2 (mp-764786) | 0.6896 | 0.092 | 4 |
| LiMnAlO3 (mp-770158) | 0.5998 | 0.073 | 4 |
| Li4MnO3F (mp-767173) | 0.5924 | 0.099 | 4 |
| Li3MgNiO4 (mp-776903) | 0.7011 | 0.076 | 4 |
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-5.8800 eV |
Corrected Energy-113.4175 eV
-113.4175 eV = -105.8398 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3640 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)