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 OrderingNM |
Formation Energy / Atom-2.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O5 |
Band Gap2.420 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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 274.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 116.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 313.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 221.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 117.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 232.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 109.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 196.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 313.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 274.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 156.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 332.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 352.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 196.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 110.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 117.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 110.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 196.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 110.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 196.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 78.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 323.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 352.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 147.7 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 156.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 196.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 73.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 115.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 274.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 235.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 313.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 215.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 258.5 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 215.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 110.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 110.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 110.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 109.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 258.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 269.3 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 215.5 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 231.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 269.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlV3O8 (mp-18996) | 0.6154 | 0.000 | 3 |
VHgO3 (mp-541588) | 0.6370 | 0.000 | 3 |
VTeO4 (mp-566857) | 0.6572 | 0.006 | 3 |
CsV3O8 (mp-651814) | 0.6335 | 0.000 | 3 |
KV3O8 (mp-19172) | 0.6754 | 0.000 | 3 |
KV(IO4)2 (mp-630491) | 0.5935 | 0.000 | 4 |
RbV(IO4)2 (mp-565846) | 0.6689 | 0.000 | 4 |
V2S5 (mvc-11754) | 0.5388 | 0.244 | 2 |
Cr2S5 (mvc-11309) | 0.5764 | 0.116 | 2 |
Cr2O5 (mvc-8406) | 0.5605 | 0.122 | 2 |
Mo2O5 (mvc-8590) | 0.5839 | 0.110 | 2 |
W2O5 (mvc-8648) | 0.6182 | 0.244 | 2 |
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-7.4293 eV |
Corrected Energy-235.5225 eV
-235.5225 eV = -208.0207 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4560 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)