material
VF5
ID:
mp-765975
DOI:
10.17188/1296468
Final Magnetic Moment0.001 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-2.744 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
Band Gap3.175 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 250.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 275.8 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 234.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 197.0 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 157.6 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 250.6 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 0> | 167.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 167.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.4 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 167.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 250.6 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 250.6 |
| AlN (mp-661) | <1 0 1> | <0 1 1> | 70.6 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 83.5 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 71.4 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 282.3 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 315.2 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 277.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 157.6 |
| Te2W (mp-22693) | <1 0 1> | <0 0 1> | 197.0 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 297.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 175.6 |
| TePb (mp-19717) | <1 0 0> | <0 1 0> | 175.6 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 250.6 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 297.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.2 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 175.6 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 197.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 238.3 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 214.3 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 315.2 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 282.3 |
| CdS (mp-672) | <1 1 1> | <1 0 0> | 297.9 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 197.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 315.2 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 197.0 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 275.8 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 211.7 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.0 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 197.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 157.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 70.6 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 275.8 |
| MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 275.8 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 277.1 |
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 |
|---|---|---|---|
| BaYF5 (mp-777233) | 0.6536 | 0.060 | 3 |
| LuHO2 (mp-625367) | 0.7122 | 0.009 | 3 |
| PaBr3O (mp-540540) | 0.6511 | 0.000 | 3 |
| RbRe3Br10 (mp-582648) | 0.6621 | 0.000 | 3 |
| UOF4 (mp-17004) | 0.6922 | 0.096 | 3 |
| CsReOF6 (mp-557451) | 0.6381 | 0.000 | 4 |
| VF5 (mp-764922) | 0.3694 | 0.083 | 2 |
| UBr4 (mp-27153) | 0.5196 | 0.000 | 2 |
| VF5 (mp-765782) | 0.2742 | 0.084 | 2 |
| UF5 (mp-1760) | 0.5405 | 0.046 | 2 |
| PaCl5 (mp-27436) | 0.4116 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.1615 eV |
Corrected Energy-130.6050 eV
-130.6050 eV = -123.8770 eV (uncorrected energy) - 6.7280 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)