Final Magnetic Moment1.012 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-2.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + Li2O + LiVO2 + LiF |
Band Gap1.718 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 301.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 263.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 243.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 60.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 181.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 299.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 60.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 60.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 241.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 243.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 60.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 132.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 208.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 301.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 190.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 182.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 263.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 241.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 303.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 303.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 198.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 132.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 182.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.4 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 197.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 353.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 299.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 244.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 299.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 353.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 329.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 108.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 182.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.4 |
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 |
---|---|---|---|
Li9(NiO4)2 (mp-775731) | 0.5441 | 0.085 | 3 |
Li35(FeO4)8 (mp-853186) | 0.5656 | 0.043 | 3 |
Li9(FeO4)2 (mp-780203) | 0.5079 | 0.223 | 3 |
Li9(CoO4)2 (mp-776979) | 0.5225 | 0.074 | 3 |
Li7CrO6 (mp-771074) | 0.6033 | 0.056 | 3 |
Li7FeO5F (mp-765002) | 0.1876 | 0.066 | 4 |
Ca2YBiO5 (mvc-5445) | 0.6184 | 0.169 | 4 |
Li4FeO3F (mp-780047) | 0.6700 | 0.115 | 4 |
Li3MnO2F (mp-767306) | 0.5848 | 0.094 | 4 |
KLi4CrO5 (mp-772252) | 0.6688 | 0.078 | 4 |
Al4C3 (mp-1591) | 0.6344 | 0.000 | 2 |
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-5.4689 eV |
Corrected Energy-164.3225 eV
Uncorrected energy = -153.1285 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -164.3225 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)