material
VF5
ID:
mp-765928
DOI:
10.17188/1296429
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-2.796 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.315 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 ↑ ↓
- 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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 289.0 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 233.8 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 212.5 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 254.3 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 203.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 50.9 |
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 170.0 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 240.9 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 170.0 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 192.6 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 160.6 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 192.6 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 255.1 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 198.8 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 170.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 240.9 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 170.0 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 203.4 |
| LiF (mp-1138) | <1 0 0> | <0 1 0> | 212.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 240.9 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 203.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 212.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 212.5 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 203.4 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.1 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 265.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 203.4 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 240.9 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 240.9 |
| Ag (mp-124) | <1 1 1> | <0 1 1> | 265.1 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 132.6 |
| BN (mp-984) | <1 1 1> | <1 0 -1> | 240.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 212.5 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 152.6 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 152.6 |
| LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 259.3 |
| BN (mp-984) | <0 0 1> | <1 1 -1> | 272.6 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 255.1 |
| LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 259.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 240.9 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 240.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 203.4 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 203.4 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 212.5 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 198.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 305.1 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 203.4 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| KVOF4 (mp-566952) | 0.7034 | 0.000 | 4 |
| CsIOF4 (mp-560851) | 0.7446 | 0.000 | 4 |
| IF5 (mp-23257) | 0.6735 | 0.000 | 2 |
| VF5 (mp-765952) | 0.5034 | 0.034 | 2 |
| VF5 (mp-766786) | 0.5771 | 0.037 | 2 |
| VF5 (mp-766154) | 0.6726 | 0.031 | 2 |
| Tl5Se3 (mp-568380) | 0.7452 | 0.000 | 2 |
| CrOF4 (mp-765105) | 0.5105 | 0.086 | 3 |
| CrOF4 (mp-765205) | 0.4852 | 0.089 | 3 |
| WSCl4 (mp-979414) | 0.4829 | 0.004 | 3 |
| WSCl4 (mp-572970) | 0.3775 | 0.002 | 3 |
| WOF4 (mp-765187) | 0.4528 | 0.061 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points24 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.2119 eV |
Corrected Energy-131.8148 eV
-131.8148 eV = -125.0868 eV (uncorrected energy) - 6.7280 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)