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-2.960 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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 ToV2O3 + LiF + LiV3(OF3)2 |
Band Gap1.494 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 240.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 240.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 336.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 240.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 144.3 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 174.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 173.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 144.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 139.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 178.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 306.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 326.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 357.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 233.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 233.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 178.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 139.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 153.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 178.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 139.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 178.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 244.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 240.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 279.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 139.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 233.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 139.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 178.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 178.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 229.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 233.2 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 156.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 357.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 178.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 326.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 178.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 180.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 225.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 204.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 203.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 289.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 300.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 229.6 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 180.7 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 316.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 127.6 |
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 |
---|---|---|---|
Li2VF5 (mp-767661) | 0.6025 | 0.042 | 3 |
Li5Fe3F14 (mp-853244) | 0.6093 | 0.025 | 3 |
Li11Nb12O36 (mp-676591) | 0.4599 | 0.036 | 3 |
Zn(BiO3)2 (mvc-1661) | 0.5509 | 0.094 | 3 |
Fe4As5O13 (mp-505012) | 0.5895 | 0.090 | 3 |
Li3V4(OF3)3 (mp-777658) | 0.4289 | 0.103 | 4 |
Li3V4(OF3)3 (mp-779822) | 0.3548 | 0.089 | 4 |
Li3V4(OF3)3 (mp-779405) | 0.3569 | 0.178 | 4 |
Li3V4(OF3)3 (mp-779382) | 0.2771 | 0.258 | 4 |
Li3V4(OF3)3 (mp-779205) | 0.2879 | 0.091 | 4 |
V5O9 (mp-714932) | 0.7069 | 0.017 | 2 |
Ti8O15 (mp-565700) | 0.7327 | 0.015 | 2 |
V6O11 (mp-510127) | 0.7243 | 0.013 | 2 |
V7O13 (mp-623373) | 0.7348 | 0.038 | 2 |
V7O13 (mp-715598) | 0.7045 | 0.143 | 2 |
Li7Zr3Nb(TeO6)4 (mp-766103) | 0.4751 | 0.012 | 5 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.3930 | 0.021 | 5 |
Li7Zr3Nb(TeO6)4 (mp-695434) | 0.4887 | 0.018 | 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-6.1628 eV |
Corrected Energy-130.1127 eV
Uncorrected energy = -117.0937 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 = -130.1127 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)