Final Magnetic Moment0.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.269 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 |
Band Gap2.314 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 206.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 213.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 225.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 206.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 206.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 301.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 301.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 150.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 225.9 |
C (mp-66) | <1 1 0> | <1 0 -1> | 106.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 213.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 150.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 225.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 206.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 103.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 106.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 150.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 301.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 301.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 206.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 225.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 206.8 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 150.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 225.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 75.3 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 150.6 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 301.2 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 301.2 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 206.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 301.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 206.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 150.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 225.9 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 150.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 225.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 301.2 |
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Explore more synthesis descriptions for materials of composition V2O5.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.4163 eV |
Corrected Energy-823.0520 eV
-823.0520 eV = -726.7957 eV (uncorrected energy) - 49.1603 eV (MP Anion Correction) - 47.0960 eV (MP Advanced Correction)
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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)