Final Magnetic Moment11.000 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-2.429 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density4.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiVO2 |
Band Gap1.510 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 [2] |
Hall-P 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 1 0> | 309.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 291.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 309.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 200.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 157.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 281.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.4 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 223.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 343.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 267.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 185.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 274.9 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 1> | 274.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 191.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 152.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 209.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 149.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 160.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 114.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 245.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 321.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 185.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 297.9 |
KCl (mp-23193) | <1 1 1> | <1 -1 1> | 274.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 291.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 309.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 185.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 279.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 274.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 209.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 274.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 185.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 279.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 185.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 305.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 160.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 200.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 185.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 152.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 157.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 160.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 209.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 297.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 281.1 |
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 |
---|---|---|---|
LiFe2O3 (mp-769789) | 0.1440 | 0.094 | 3 |
LiWO2 (mp-25647) | 0.1411 | 0.320 | 3 |
LiNiO2 (mp-25592) | 0.1267 | 0.012 | 3 |
LiMnO2 (mp-25539) | 0.1204 | 0.100 | 3 |
LiCoO2 (mp-894498) | 0.1180 | 0.000 | 3 |
Li3VCr2O6 (mp-770041) | 0.0489 | 0.002 | 4 |
Li4VCr3O8 (mp-769595) | 0.0448 | 0.010 | 4 |
Li4VCr3O8 (mp-769593) | 0.0487 | 0.030 | 4 |
Li4VCr3O8 (mp-769609) | 0.0523 | 0.010 | 4 |
Li4V3CrO8 (mp-861746) | 0.0444 | 0.036 | 4 |
Bi2Te3 (mp-568390) | 0.2125 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2441 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2104 | 0.530 | 2 |
SrN (mp-1078609) | 0.2438 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2525 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6322 | 0.139 | 5 |
Hg (mp-982872) | 0.3209 | 0.020 | 1 |
Sb (mp-632286) | 0.4094 | 0.059 | 1 |
Se (mp-7755) | 0.3831 | 0.181 | 1 |
Te (mp-10654) | 0.3374 | 0.047 | 1 |
Te (mp-105) | 0.3016 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv O |
Final Energy/Atom-6.9242 eV |
Corrected Energy-247.9599 eV
Uncorrected energy = -221.5739 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-1.999 eV/atom x 6.0 atoms) = -11.9940 eV
Corrected energy = -247.9599 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)