Final Magnetic Moment0.778 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.334 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + V3O5 |
Band Gap0.565 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 281.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 187.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 245.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 337.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 262.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 187.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 224.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 149.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 81.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 337.1 |
GaN (mp-804) | <1 1 0> | <1 -1 -1> | 118.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 187.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 187.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 187.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 258.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 337.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 163.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 224.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 109.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 112.4 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 258.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 149.8 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 258.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 281.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 112.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.7 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 153.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 224.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 258.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 224.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 337.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 337.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 112.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 112.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 262.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 262.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 224.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 245.3 |
BN (mp-984) | <0 0 1> | <1 -1 1> | 115.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 224.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 224.7 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 258.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 187.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 337.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 224.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 299.6 |
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 |
---|---|---|---|
Nb2(CoO3)3 (mvc-13231) | 0.4192 | 0.239 | 3 |
Tm2TiO5 (mp-755948) | 0.4580 | 0.081 | 3 |
Li2VF5 (mp-767940) | 0.4533 | 0.063 | 3 |
CaMn8O16 (mp-1003319) | 0.4565 | 0.008 | 3 |
CaMn12O24 (mp-1080217) | 0.4524 | 0.053 | 3 |
LiV6O7F5 (mp-778769) | 0.3957 | 0.095 | 4 |
LiV6O7F5 (mp-850101) | 0.3813 | 0.126 | 4 |
LiV6O7F5 (mp-849986) | 0.3973 | 0.118 | 4 |
LiV6O7F5 (mp-777058) | 0.3685 | 0.097 | 4 |
LiV6O7F5 (mp-776884) | 0.3849 | 0.096 | 4 |
V8O15 (mp-565320) | 0.1990 | 0.156 | 2 |
V9O17 (mp-565758) | 0.2056 | 0.030 | 2 |
V6O11 (mp-510127) | 0.2069 | 0.013 | 2 |
V7O13 (mp-715598) | 0.2026 | 0.143 | 2 |
V8O15 (mp-637210) | 0.1545 | 0.156 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.5046 | 0.036 | 5 |
Li4FeTe(WO6)2 (mp-771716) | 0.4535 | 0.163 | 5 |
Li4MnSb2WO12 (mp-763536) | 0.5100 | 0.067 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.4920 | 0.168 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.4253 | 0.070 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.6715 eV |
Corrected Energy-453.0727 eV
-453.0727 eV = -398.9188 eV (uncorrected energy) - 30.2760 eV (MP Advanced Correction) - 23.8779 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)