Final Magnetic Moment0.995 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-2.460 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density2.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + Li3VO4 + Li2O + LiF |
Band Gap1.862 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 257.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 77.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 191.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 79.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 167.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 140.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 187.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 205.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 179.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 172.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 191.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 239.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 327.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 79.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 167.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 154.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 128.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 179.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 308.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 282.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 79.6 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 167.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 159.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 179.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 179.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 115.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 334.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 326.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 143.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 239.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 229.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 231.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 257.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 191.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 334.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 128.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 229.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 179.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 179.9 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 115.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 320.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 205.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 282.7 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 231.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 231.3 |
YVO4 (mp-19133) | <1 1 1> | <0 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 |
---|---|---|---|
Li6Mn5O10 (mp-762407) | 0.4339 | 0.047 | 3 |
Y2Hg2O5 (mp-769289) | 0.4565 | 0.092 | 3 |
Li4FeO4 (mp-769843) | 0.4295 | 0.080 | 3 |
Li2MnF4 (mp-778346) | 0.3571 | 0.083 | 3 |
CaCoO2 (mvc-1136) | 0.4025 | 0.312 | 3 |
Li6FeO5F (mp-765049) | 0.4194 | 0.088 | 4 |
Li6Mn(OF)3 (mp-767028) | 0.5553 | 0.088 | 4 |
Li5WNO4 (mp-772397) | 0.4985 | 0.055 | 4 |
Li5VO4F (mp-764706) | 0.3429 | 0.046 | 4 |
Li3FeO2F (mp-764597) | 0.5238 | 0.063 | 4 |
Sr4N3 (mp-685023) | 0.4814 | 0.191 | 2 |
Cr3N4 (mp-1014365) | 0.4709 | 0.191 | 2 |
Al4C3 (mp-1591) | 0.6521 | 0.000 | 2 |
PbS (mp-1078696) | 0.6714 | 0.083 | 2 |
Ti9O10 (mp-32813) | 0.5963 | 0.196 | 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-5.6739 eV |
Corrected Energy-133.8087 eV
-133.8087 eV = -124.8263 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)