Final Magnetic Moment8.000 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-2.956 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + LiF + LiV3(OF3)2 |
Band Gap1.299 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 285.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 237.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 170.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 190.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 56.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 327.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 284.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 140.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 170.8 |
AlN (mp-661) | <1 0 1> | <1 -1 -1> | 173.8 |
GaN (mp-804) | <0 0 1> | <1 -1 1> | 153.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 327.5 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 153.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 170.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 233.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 277.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 56.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 243.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 56.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 284.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 281.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 327.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 327.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 233.9 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 140.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 227.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 281.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 178.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 204.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 233.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 280.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 327.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 230.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 231.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 284.7 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 185.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 203.6 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 203.6 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 231.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 157.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 185.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 170.8 |
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 |
---|---|---|---|
Li2VF5 (mp-767661) | 0.4646 | 0.042 | 3 |
Li7Nb8O24 (mp-686041) | 0.4843 | 0.031 | 3 |
Li2CuF5 (mp-759235) | 0.4910 | 0.025 | 3 |
Li3Nb4O12 (mp-706276) | 0.4513 | 0.067 | 3 |
Li11Nb12O36 (mp-676591) | 0.3931 | 0.036 | 3 |
Li3V4(OF3)3 (mp-779822) | 0.1698 | 0.089 | 4 |
Li3Nb3TeO12 (mp-756755) | 0.4002 | 0.020 | 4 |
Li3V4(OF3)3 (mp-779382) | 0.3404 | 0.258 | 4 |
Li3V4(OF3)3 (mp-779205) | 0.3114 | 0.091 | 4 |
Li3V4O7F5 (mp-765375) | 0.3867 | 0.094 | 4 |
V5O9 (mp-714932) | 0.5907 | 0.017 | 2 |
Ti6O11 (mp-559964) | 0.5779 | 0.008 | 2 |
V6O11 (mp-510127) | 0.5773 | 0.013 | 2 |
V7O13 (mp-556332) | 0.5783 | 0.038 | 2 |
V7O13 (mp-623373) | 0.5753 | 0.038 | 2 |
Li7Zr3Nb(TeO6)4 (mp-766103) | 0.4531 | 0.012 | 5 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.3963 | 0.021 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.3590 | 0.018 | 5 |
LaZnCrCoO6 (mvc-9866) | 0.6168 | 0.361 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.6034 | 0.149 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.1591 eV |
Corrected Energy-130.0410 eV
Uncorrected energy = -117.0220 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-0.462 eV/atom x 9.0 atoms) = -4.1580 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -130.0410 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)