material
V2O5
ID:
mp-776041
DOI:
10.17188/1304096
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-2.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density2.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 |
Band Gap2.080 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> | <0 0 1> | 143.9 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 173.2 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 54.8 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 167.5 |
| AlN (mp-661) | <1 0 1> | <1 0 -1> | 279.2 |
| AlN (mp-661) | <1 1 1> | <1 0 0> | 54.8 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.9 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 164.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 259.8 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 239.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 287.9 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 164.5 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 239.9 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 329.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 288.3 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 54.8 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 335.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 48.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 239.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 86.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 259.8 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 259.8 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 274.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 287.9 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.9 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 219.3 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 239.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 335.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 259.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 259.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 335.8 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 274.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 259.8 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 329.0 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 164.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 219.3 |
| Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 173.2 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 219.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 288.3 |
| BN (mp-984) | <0 0 1> | <1 0 -1> | 279.2 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 335.8 |
| GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 200.5 |
| BN (mp-984) | <1 0 0> | <1 0 -1> | 335.1 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 120.1 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 143.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 223.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 223.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 48.0 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 259.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 54.8 |
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 |
|---|---|---|---|
| Cs2Al2P2O9 (mp-560387) | 0.5607 | 0.000 | 4 |
| CsZnPO4 (mp-557693) | 0.5775 | 0.000 | 4 |
| PH9(NO2)2 (mp-720644) | 0.5262 | 0.000 | 4 |
| H5N2ClO4 (mp-24370) | 0.5926 | 0.450 | 4 |
| H6S(NO2)2 (mp-23991) | 0.5977 | 0.085 | 4 |
| V2O5 (mp-775847) | 0.6521 | 0.013 | 2 |
| Ti2O7 (mp-656850) | 0.5629 | 0.502 | 2 |
| Si2O5 (mp-867933) | 0.5380 | 0.600 | 2 |
| SiO2 (mp-556464) | 0.7080 | 0.240 | 2 |
| SiO2 (mp-556588) | 0.6479 | 0.304 | 2 |
| U2V2O11 (mp-505253) | 0.6376 | 0.036 | 3 |
| Sn2P2O7 (mp-556031) | 0.5599 | 0.012 | 3 |
| Cr(PO3)2 (mp-772681) | 0.6467 | 0.068 | 3 |
| Li2Cr4O13 (mp-773197) | 0.6372 | 0.050 | 3 |
| H5N2F (mp-27235) | 0.6456 | 0.146 | 3 |
| LiH5S(NO2)2 (mp-504426) | 0.6320 | 0.081 | 5 |
| Ca3Al4Si8(ClO12)2 (mp-677067) | 0.6799 | 0.132 | 5 |
| LiBeH4NF4 (mp-706611) | 0.6718 | 0.025 | 5 |
| LiBeH5(NF2)2 (mp-721303) | 0.6676 | 0.081 | 5 |
| PH4N(OF)2 (mp-706976) | 0.5899 | 0.000 | 5 |
| KLiH4S2(NO3)2 (mp-699460) | 0.6285 | 0.053 | 6 |
| SiBHC3NCl2 (mp-698440) | 0.5504 | 0.910 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points24 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.4062 eV |
Corrected Energy-234.8753 eV
-234.8753 eV = -207.3735 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 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)