Final Magnetic Moment3.952 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-2.337 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV2O5 + V2O5 + VO2 |
Band Gap0.032 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/m [12] |
Hall-C 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 343.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 343.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 228.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 305.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 343.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 114.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 114.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 305.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 305.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 343.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 152.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 114.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 343.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 343.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 114.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 267.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 76.3 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 190.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 343.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 305.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 152.6 |
C (mp-66) | <1 0 0> | <1 0 -1> | 103.3 |
C (mp-66) | <1 1 0> | <1 0 1> | 236.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 267.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 343.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 343.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 267.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 305.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 267.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 114.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 228.9 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 208.3 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 152.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 305.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 343.4 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 152.6 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 305.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 343.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 343.4 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 152.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 114.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 114.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 343.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 267.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 343.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 343.4 |
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 |
---|---|---|---|
LiV18O44 (mp-775458) | 0.4026 | 0.033 | 3 |
LiV9O22 (mp-767268) | 0.3421 | 0.044 | 3 |
LiV9O22 (mp-773986) | 0.2837 | 0.045 | 3 |
NaV24O58 (mp-765714) | 0.4012 | 0.031 | 3 |
LiV6O15 (mp-776036) | 0.4038 | 0.021 | 3 |
BaNb3NO7 (mp-755621) | 0.7168 | 0.076 | 4 |
V9O22 (mp-850238) | 0.4022 | 0.035 | 2 |
V4O9 (mp-715596) | 0.4595 | 0.025 | 2 |
V12O29 (mp-774272) | 0.3651 | 0.033 | 2 |
V2O5 (mp-25646) | 0.5007 | 0.030 | 2 |
V4O9 (mp-504533) | 0.4992 | 0.025 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O |
Final Energy/Atom-7.3544 eV |
Corrected Energy-356.5641 eV
Uncorrected energy = -316.2411 eV
Composition-based energy adjustment (-0.687 eV/atom x 29.0 atoms) = -19.9230 eV
Composition-based energy adjustment (-1.700 eV/atom x 12.0 atoms) = -20.4000 eV
Corrected energy = -356.5641 eV
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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)