Final Magnetic Moment0.552 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.276 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.202 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiVO2 |
Band Gap1.865 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 238.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 124.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 215.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 269.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 278.1 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 274.9 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 238.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.5 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 333.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.8 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 248.0 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 231.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 327.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 327.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 155.9 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 278.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 233.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 297.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 269.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 327.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 267.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 162.6 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 248.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 267.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 233.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 186.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 271.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 271.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 148.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 310.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 124.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 216.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 255.4 |
BN (mp-984) | <1 0 1> | <0 1 -1> | 222.5 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 248.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 274.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 267.8 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 233.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 216.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 238.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 267.8 |
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 |
---|---|---|---|
LiWO2 (mp-25647) | 0.1164 | 0.320 | 3 |
LiNiO2 (mp-25592) | 0.0856 | 0.012 | 3 |
LiCuO2 (mp-25372) | 0.1209 | 0.068 | 3 |
LiMnO2 (mp-25539) | 0.0927 | 0.100 | 3 |
LiCoO2 (mp-894498) | 0.0915 | 0.000 | 3 |
Li2CrFeO4 (mp-770032) | 0.0297 | 1.011 | 4 |
Li2CrFeO4 (mp-770013) | 0.0312 | 1.005 | 4 |
Li2CrFeO4 (mp-769992) | 0.0304 | 1.178 | 4 |
Li4V3CrO8 (mp-769615) | 0.0289 | 0.130 | 4 |
Li4CrFe3O8 (mp-771082) | 0.0319 | 0.000 | 4 |
Bi2Te3 (mp-568390) | 0.1952 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2296 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.1969 | 0.530 | 2 |
SrN (mp-1078609) | 0.2454 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2430 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6415 | 0.139 | 5 |
Hg (mp-982872) | 0.3040 | 0.020 | 1 |
Se (mp-7755) | 0.3669 | 0.181 | 1 |
Te (mp-10654) | 0.3192 | 0.047 | 1 |
Te (mp-105) | 0.3035 | 0.047 | 1 |
P (mp-53) | 0.3992 | 0.144 | 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-6.7410 eV |
Corrected Energy-240.9033 eV
Uncorrected energy = -215.7133 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 6.0 atoms) = -10.2000 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -240.9033 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)