Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + V2O5 |
Band Gap0.515 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 272.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 194.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 233.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 272.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 260.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 261.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 155.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 350.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 194.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 228.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 116.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 272.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 196.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 311.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 243.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 327.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 228.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 320.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 350.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 243.3 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 271.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 155.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 320.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 216.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 116.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 194.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 155.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 271.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 271.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 194.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 350.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 155.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 228.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 65.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 137.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 311.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 320.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 183.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 233.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 272.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 271.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 243.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 272.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 194.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 350.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 320.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 137.3 |
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 |
---|---|---|---|
V3CoO8 (mp-776864) | 0.3294 | 0.248 | 3 |
MnV3O8 (mp-776217) | 0.3582 | 0.057 | 3 |
V3NiO8 (mp-776184) | 0.3410 | 0.052 | 3 |
V3FeO8 (mp-771199) | 0.3553 | 0.043 | 3 |
V3CrO8 (mp-849352) | 0.4027 | 0.042 | 3 |
Li2VOF4 (mp-780857) | 0.7090 | 0.000 | 4 |
Li2V4O5F8 (mp-764711) | 0.4079 | 0.079 | 4 |
BaNb3NO7 (mp-776461) | 0.7404 | 0.063 | 4 |
V6O13 (mp-715617) | 0.3541 | 0.040 | 2 |
V6O13 (mp-714921) | 0.1280 | 0.064 | 2 |
V6O13 (mp-19457) | 0.2168 | 0.028 | 2 |
V6O13 (mp-870306) | 0.1175 | 0.051 | 2 |
V6O13 (mp-715560) | 0.2294 | 0.028 | 2 |
Na2LiLa3Ti6O18 (mp-676447) | 0.7414 | 0.025 | 5 |
Na11La7Th2Ti20O60 (mp-686371) | 0.7431 | 0.037 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: O V_pv |
Final Energy/Atom-7.6342 eV |
Corrected Energy-164.2724 eV
-164.2724 eV = -145.0506 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 9.1298 eV (MP Anion 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)