material
VF5
ID:
mp-765273
DOI:
10.17188/1295870
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 OrderingNon-magnetic |
Formation Energy / Atom-2.821 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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 ToVF5 |
Band Gap3.003 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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 1 0> | <1 1 1> | 189.5 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 83.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 166.3 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 212.1 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 249.4 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 212.1 |
| CdS (mp-672) | <1 0 1> | <1 0 -1> | 166.3 |
| CdS (mp-672) | <1 1 1> | <1 0 -1> | 249.4 |
| Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 166.3 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.6 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 166.3 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 212.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 106.1 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 212.1 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 166.3 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 290.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 245.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.6 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 212.1 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 212.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 217.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 249.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 -1> | 258.3 |
| TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 290.6 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 290.6 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 290.6 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 212.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 290.6 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 145.3 |
| SiC (mp-7631) | <1 0 1> | <1 1 1> | 189.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 212.1 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 212.1 |
| MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 197.7 |
| MgO (mp-1265) | <1 1 1> | <1 0 -1> | 249.4 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 217.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 217.9 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 290.6 |
| TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 296.5 |
| C (mp-66) | <1 1 1> | <0 1 1> | 245.3 |
| GdScO3 (mp-5690) | <1 1 0> | <1 0 -1> | 249.4 |
| KP(HO2)2 (mp-23959) | <1 1 1> | <1 0 -1> | 166.3 |
| C (mp-66) | <1 1 0> | <0 1 0> | 197.7 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 217.9 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 249.4 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 212.1 |
| TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 249.4 |
| PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 166.3 |
| PbSe (mp-2201) | <1 1 1> | <1 0 0> | 212.1 |
| GaP (mp-2490) | <1 0 0> | <1 0 -1> | 249.4 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 212.1 |
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 |
|---|---|---|---|
| Ba2Ti2CuF14 (mvc-1612) | 0.5955 | 0.048 | 4 |
| SbMoOF9 (mp-567264) | 0.5691 | 0.000 | 4 |
| KY(WO4)2 (mp-510264) | 0.5759 | 0.000 | 4 |
| KEr(WO4)2 (mp-566132) | 0.5878 | 0.000 | 4 |
| Cs2KMn3F12 (mp-619127) | 0.5415 | 0.000 | 4 |
| TiF4 (mvc-13239) | 0.5333 | 0.074 | 2 |
| VF5 (mp-765241) | 0.5506 | 0.005 | 2 |
| VF5 (mp-765218) | 0.3125 | 0.013 | 2 |
| VF4 (mp-765239) | 0.5629 | 0.056 | 2 |
| SeBr4 (mp-651332) | 0.4580 | 0.000 | 2 |
| Ba2Mo2F11 (mvc-10034) | 0.4703 | 0.089 | 3 |
| OsOF4 (mp-558879) | 0.4738 | 0.016 | 3 |
| OsOF4 (mp-561449) | 0.5035 | 0.014 | 3 |
| RuOF4 (mp-683982) | 0.4781 | 0.044 | 3 |
| SbOF3 (mp-757111) | 0.4873 | 0.009 | 3 |
| Ba2Mn2ZnCuF14 (mvc-2272) | 0.7496 | 0.030 | 5 |
| MgTiNb2(PbO3)4 (mp-686836) | 0.7249 | 0.000 | 5 |
| TiTlWO5F (mp-690560) | 0.5824 | 0.000 | 5 |
| TiNbTl(O2F)2 (mp-677378) | 0.7452 | 0.030 | 5 |
| TiNb2Zn(PbO3)4 (mp-684723) | 0.7336 | 0.033 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points8 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2370 eV |
Corrected Energy-264.8340 eV
-264.8340 eV = -251.3780 eV (uncorrected energy) - 13.4560 eV (MP Advanced 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)