Final Magnetic Moment5.055 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-2.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaV3O8 + V2O5 + VO2 |
Band Gap0.098 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 1> | 186.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 303.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 227.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 140.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 151.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 1> | 176.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 227.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 76.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 151.9 |
Te2W (mp-22693) | <1 1 1> | <0 1 -1> | 117.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 235.8 |
BN (mp-984) | <1 0 0> | <1 -1 0> | 154.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 76.0 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 1> | 176.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 227.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 1> | 176.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 235.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 209.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 303.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 -1 1> | 176.2 |
Mg (mp-153) | <0 0 1> | <1 -1 1> | 176.2 |
Mg (mp-153) | <1 1 0> | <1 -1 1> | 176.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 227.9 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 209.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 303.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 303.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 -1 1> | 176.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 227.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 -1 0> | 154.4 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 227.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.9 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 227.9 |
WS2 (mp-224) | <0 0 1> | <1 -1 1> | 176.2 |
WS2 (mp-224) | <1 0 1> | <0 1 -1> | 235.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 227.9 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 -1> | 117.9 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 303.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 -1> | 117.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 303.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 303.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 303.9 |
ZnO (mp-2133) | <0 0 1> | <0 1 -1> | 235.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 227.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 -1 1> | 176.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 303.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 -1> | 235.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 303.9 |
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) | 0.3125 | 0.033 | 3 |
LiV9O22 (mp-767268) | 0.3230 | 0.044 | 3 |
LiV9O22 (mp-773986) | 0.2678 | 0.045 | 3 |
V6CuO15 (mp-763150) | 0.2993 | 0.020 | 3 |
LiV24O58 (mp-765490) | 0.1630 | 0.030 | 3 |
SrNb3NO7 (mp-775922) | 0.7415 | 0.082 | 4 |
BaNb3NO7 (mp-755370) | 0.7192 | 0.067 | 4 |
BaNb3NO7 (mp-755621) | 0.6032 | 0.076 | 4 |
BaNb3NO7 (mp-776448) | 0.6840 | 0.080 | 4 |
Ag2Mo3SeO12 (mp-566624) | 0.7457 | 0.009 | 4 |
V9O22 (mp-850238) | 0.2745 | 0.035 | 2 |
V4O9 (mp-715596) | 0.5709 | 0.025 | 2 |
V12O29 (mp-774272) | 0.2492 | 0.033 | 2 |
V2O5 (mp-25646) | 0.3985 | 0.030 | 2 |
V4O9 (mp-504533) | 0.5899 | 0.025 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv O |
Final Energy/Atom-7.4284 eV |
Corrected Energy-697.2051 eV
Uncorrected energy = -616.5591 eV
Composition-based energy adjustment (-0.687 eV/atom x 58.0 atoms) = -39.8460 eV
Composition-based energy adjustment (-1.700 eV/atom x 24.0 atoms) = -40.8000 eV
Corrected energy = -697.2051 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)