material
LiV2OF5
ID:
mp-778300
DOI:
10.17188/1305507
Final Magnetic Moment12.000 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-3.019 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVOF + LiVF4 |
Band Gap0.790 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 264.2 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 88.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 88.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 322.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 88.1 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 322.9 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 264.2 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 253.5 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 352.3 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 176.1 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 205.5 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 234.9 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 253.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 88.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 293.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 322.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 264.2 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 322.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 322.9 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 322.9 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 88.1 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 117.3 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 172.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 29.4 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 352.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 352.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 177.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 205.5 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 322.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 322.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 264.2 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 234.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 322.9 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 352.3 |
| BN (mp-984) | <1 1 1> | <1 0 0> | 293.6 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 322.9 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 264.2 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 322.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 322.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 146.8 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 88.1 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 117.4 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 322.9 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 88.1 |
| Al (mp-134) | <1 1 1> | <1 0 0> | 322.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 29.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 205.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 88.1 |
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 |
|---|---|---|---|
| Li7Nb8O24 (mp-686097) | 0.5532 | 0.056 | 3 |
| LiMnF4 (mp-778553) | 0.5606 | 0.064 | 3 |
| LiMn2F7 (mp-763085) | 0.4716 | 0.022 | 3 |
| Zn(WO3)2 (mvc-2142) | 0.5415 | 0.088 | 3 |
| Zn(MoO3)2 (mvc-2162) | 0.5553 | 0.127 | 3 |
| LiV4OF11 (mp-851049) | 0.4611 | 0.059 | 4 |
| LiV2OF5 (mp-783911) | 0.4361 | 0.061 | 4 |
| LiV2OF5 (mp-777617) | 0.3548 | 0.058 | 4 |
| LiV2OF5 (mp-850443) | 0.4584 | 0.104 | 4 |
| LiV2OF5 (mp-777084) | 0.3082 | 0.057 | 4 |
| Ba3LiTa3Ti5O21 (mp-677212) | 0.6298 | 0.000 | 5 |
| Li3ZrNb(TeO6)2 (mp-754249) | 0.5285 | 0.022 | 5 |
| LiSbTe2WO12 (mp-769943) | 0.6138 | 0.040 | 5 |
| LiVTe2WO12 (mp-770705) | 0.6181 | 0.066 | 5 |
| LiVTe(WO6)2 (mp-765616) | 0.6208 | 0.051 | 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-6.1358 eV |
Corrected Energy-177.8664 eV
-177.8664 eV = -165.6675 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 2.1069 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)