Final Magnetic Moment1.000 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-2.681 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + LiVO2 + LiF |
Band Gap1.659 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/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 269.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 261.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 196.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 331.8 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 290.2 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 261.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 269.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 326.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 196.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 155.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 232.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 285.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 189.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 331.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 161.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 284.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 107.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 268.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 161.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 285.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 94.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 161.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 268.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 285.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 331.8 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 290.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 85.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 285.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 237.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 232.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 232.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 257.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 285.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 142.2 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 196.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 237.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 237.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 232.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 257.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 310.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 161.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 269.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 215.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 237.0 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 215.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 77.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 290.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 196.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 257.0 |
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 |
---|---|---|---|
Li4CrO5 (mp-770688) | 0.2904 | 0.021 | 3 |
Li2CrO3 (mp-769794) | 0.2124 | 0.007 | 3 |
LiNbN2 (mp-1029903) | 0.2977 | 0.000 | 3 |
LiV2N3 (mp-1029338) | 0.2881 | 0.000 | 3 |
Li3Al2FeO6 (mp-772435) | 0.2405 | 0.191 | 4 |
Li3Al(FeO3)2 (mp-770750) | 0.2271 | 0.064 | 4 |
Li2MnAlO4 (mp-770551) | 0.2182 | 0.222 | 4 |
Li2AlCoO4 (mp-853274) | 0.2269 | 0.150 | 4 |
LiAlNiO3 (mp-770087) | 0.2360 | 0.081 | 4 |
HfMg (mp-1094978) | 0.6849 | 1.621 | 2 |
MgAl (mp-1094664) | 0.6487 | 0.628 | 2 |
YN (mp-6913) | 0.6833 | 0.087 | 2 |
MgGa (mp-1095013) | 0.6307 | 0.430 | 2 |
AlN (mp-13178) | 0.6017 | 0.115 | 2 |
Ba (mp-1008283) | 0.6411 | 0.728 | 1 |
Ba (mp-1061724) | 0.6462 | 0.728 | 1 |
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-5.7424 eV |
Corrected Energy-124.2180 eV
Uncorrected energy = -114.8480 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -124.2180 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)