material
V2F7
ID:
mp-765242
DOI:
10.17188/1295840
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-3.024 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 + VF3 |
Band Gap0.778 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 [4] |
HallP 2yb |
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%)
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> | <0 0 1> | 78.9 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 118.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 157.8 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 276.1 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.2 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 118.3 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 142.0 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.6 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 284.0 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 243.4 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 182.6 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 212.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 355.0 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.6 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 276.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.2 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.6 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 118.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.2 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 276.1 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 276.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 276.1 |
| CdS (mp-672) | <1 0 1> | <0 1 1> | 226.3 |
| CdS (mp-672) | <1 1 1> | <1 0 -1> | 213.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 197.2 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 197.2 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 182.6 |
| Te2W (mp-22693) | <0 1 0> | <1 0 1> | 222.0 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 296.0 |
| Te2W (mp-22693) | <1 1 0> | <1 0 1> | 222.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 182.6 |
| TePb (mp-19717) | <1 0 0> | <1 0 -1> | 213.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 315.5 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 355.0 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 213.0 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 284.0 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 315.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 276.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 197.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 315.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.9 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 276.1 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 197.2 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 276.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 236.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 296.0 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 276.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 276.1 |
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 |
|---|---|---|---|
| BaLiCoF6 (mp-554566) | 0.5774 | 0.000 | 4 |
| Ba3Al2Cu2F16 (mp-556036) | 0.5496 | 0.001 | 4 |
| Ba4Al3Cu2F21 (mp-553943) | 0.5565 | 0.003 | 4 |
| LiV3OF11 (mp-853171) | 0.5118 | 0.045 | 4 |
| Li5V6O5F19 (mp-779337) | 0.5044 | 0.045 | 4 |
| Mn7F18 (mp-765911) | 0.4645 | 0.037 | 2 |
| Mn2F7 (mp-765923) | 0.5652 | 0.052 | 2 |
| V5O12 (mp-777580) | 0.5196 | 0.080 | 2 |
| Mn2F7 (mp-765941) | 0.5920 | 0.065 | 2 |
| Sb2O5 (mp-771699) | 0.5548 | 0.079 | 2 |
| Sb2Te2O9 (mp-559894) | 0.4195 | 0.000 | 3 |
| Zn(IO3)2 (mp-646925) | 0.4747 | 0.001 | 3 |
| Mn(IO3)2 (mp-566835) | 0.4990 | 0.000 | 3 |
| V(TeO3)4 (mp-762679) | 0.4271 | 0.076 | 3 |
| V3O5F3 (mp-765623) | 0.4633 | 0.067 | 3 |
| TiTlWO5F (mp-690560) | 0.6627 | 0.000 | 5 |
| CdAs2S2(OF3)4 (mp-558288) | 0.6658 | 0.038 | 5 |
| LiVH2OF5 (mp-762218) | 0.6702 | 0.032 | 5 |
| CoSb2S2(OF3)4 (mp-629319) | 0.6724 | 0.007 | 5 |
| TiNbTl(O2F)2 (mp-677378) | 0.6364 | 0.030 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.7728 eV |
Corrected Energy-221.2786 eV
-221.2786 eV = -207.8226 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)