material
VF4
ID:
mp-765926
DOI:
10.17188/1296427
Final Magnetic Moment2.000 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-2.964 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF4 |
Band Gap1.873 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/c [15] |
Hall-C 2yc |
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) | <0 0 1> | <1 0 1> | 200.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 212.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 333.4 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 30.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 178.3 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 212.1 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 200.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 243.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 303.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 333.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 287.1 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 272.8 |
| BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 272.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 212.1 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 153.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 60.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 267.8 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 243.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 172.3 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 195.1 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 212.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 267.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 248.5 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 303.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 230.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 230.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 243.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 151.5 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 212.1 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 333.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 287.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 230.7 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 195.1 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 292.7 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 303.1 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 303.1 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 363.7 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 242.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 287.1 |
| LiF (mp-1138) | <1 1 1> | <0 1 1> | 230.7 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 172.3 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 303.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.1 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 242.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 151.5 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 272.8 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 333.4 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 90.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 333.4 |
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 |
|---|---|---|---|
| BaMgSbF7 (mvc-10357) | 0.6024 | 0.066 | 4 |
| BaZnSbF7 (mvc-10400) | 0.5831 | 0.058 | 4 |
| BaMnZnF7 (mvc-10611) | 0.6558 | 0.012 | 4 |
| BaMgBiF7 (mvc-10353) | 0.6611 | 0.044 | 4 |
| CsRe(Cl2O)2 (mp-572546) | 0.6432 | 0.000 | 4 |
| ZrI4 (mp-571235) | 0.3878 | 0.000 | 2 |
| HfI4 (mp-569059) | 0.3803 | 0.000 | 2 |
| NbCl5 (mp-568483) | 0.3692 | 0.001 | 2 |
| HfCl4 (mp-29422) | 0.3058 | 0.000 | 2 |
| ZrCl4 (mp-569175) | 0.3729 | 0.000 | 2 |
| Os(OF2)2 (mp-757594) | 0.6317 | 0.000 | 3 |
| ReCl3O2 (mp-607436) | 0.6625 | 0.000 | 3 |
| Zr2TeBr12 (mp-28672) | 0.6173 | 0.000 | 3 |
| VOF3 (mp-764398) | 0.5189 | 0.057 | 3 |
| MoCl3O (mp-25062) | 0.5462 | 0.044 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points72 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-5.5798 eV |
Corrected Energy-59.1618 eV
-59.1618 eV = -55.7978 eV (uncorrected energy) - 3.3640 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)