Final Magnetic Moment5.022 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-1.810 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoO3 + Li2O |
Band Gap1.188 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 0 1> | <0 1 1> | 298.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 99.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 339.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 193.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 339.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 87.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 261.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 242.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 174.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 339.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 339.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 168.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 242.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 193.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 242.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 242.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 174.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 48.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 87.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 261.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 261.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 242.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 261.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 339.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 193.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 298.8 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 298.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 261.0 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 168.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 174.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 339.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 242.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 339.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 339.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 143.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 298.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 261.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 168.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 174.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 87.0 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 298.8 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 99.6 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 242.2 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 242.2 |
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 |
---|---|---|---|
Li3NbS4 (mp-769038) | 0.5013 | 0.055 | 3 |
Li3BiS3 (mp-753444) | 0.4534 | 0.059 | 3 |
Li4ZrO4 (mp-770720) | 0.5091 | 0.064 | 3 |
Li3VF5 (mp-777887) | 0.5066 | 0.100 | 3 |
Zn(CuO2)2 (mvc-7362) | 0.5835 | 0.128 | 3 |
Li2CoOF3 (mp-782715) | 0.4033 | 0.077 | 4 |
KLi3PbO4 (mp-559106) | 0.5306 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.4893 | 0.051 | 4 |
Li8Co3NiO8 (mp-764388) | 0.5517 | 0.107 | 4 |
Li8FeCo3O8 (mp-764400) | 0.5037 | 0.107 | 4 |
In4Te3 (mp-617281) | 0.5585 | 0.000 | 2 |
MgSi2 (mp-1073268) | 0.6097 | 0.195 | 2 |
Cd7P10 (mp-29576) | 0.6380 | 0.036 | 2 |
Li3P7 (mp-28336) | 0.4698 | 0.000 | 2 |
In4Se3 (mp-19932) | 0.5403 | 0.027 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.6793 | 0.186 | 5 |
Sr2AlGaCo2O7 (mvc-3397) | 0.6821 | 0.319 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6693 | 0.448 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5843 | 0.000 | 5 |
Si (mp-676011) | 0.7389 | 0.447 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O |
Final Energy/Atom-5.1272 eV |
Corrected Energy-406.6206 eV
-406.6206 eV = -369.1553 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 14.9920 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)