Final Magnetic Moment0.999 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-2.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + Li2TiO3 + CoO |
Band Gap0.000 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/m [12] |
Hall-C 2y |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 338.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 144.9 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 204.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 144.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 287.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 144.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 274.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 47.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 171.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 308.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 289.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 151.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 47.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 191.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 308.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 47.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 171.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 47.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 289.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 143.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 171.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 95.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 165.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 274.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 239.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 171.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 239.4 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 272.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 34.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 47.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 287.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 274.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 171.4 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 191.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 47.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 58.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 289.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 174.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 174.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 308.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 302.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 232.6 |
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 |
---|---|---|---|
Li2MoO3 (mp-694855) | 0.1594 | 0.111 | 3 |
Li7Ti5O12 (mp-779455) | 0.1657 | 0.014 | 3 |
LiCoO2 (mp-853240) | 0.1520 | 0.075 | 3 |
Li2HfO3 (mp-756597) | 0.1651 | 0.027 | 3 |
LiNiO2 (mp-866271) | 0.1443 | 0.050 | 3 |
Li4AlCr3O8 (mp-771377) | 0.1239 | 0.031 | 4 |
Li4AlCr3O8 (mp-770311) | 0.1181 | 0.031 | 4 |
Li4Cr3CoO8 (mp-770355) | 0.1124 | 0.049 | 4 |
Li4AlCr3O8 (mp-770091) | 0.1258 | 0.013 | 4 |
Li4Cr3NiO8 (mp-769743) | 0.1157 | 0.017 | 4 |
LiTe3 (mp-27466) | 0.2601 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.2938 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.3050 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2938 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3113 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4677 | 0.139 | 5 |
Hg (mp-982872) | 0.4947 | 0.020 | 1 |
Sb (mp-632286) | 0.4347 | 0.059 | 1 |
Te (mp-570459) | 0.4864 | 0.044 | 1 |
Te (mp-10654) | 0.5269 | 0.047 | 1 |
Te (mp-105) | 0.4389 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Co O |
Final Energy/Atom-6.2021 eV |
Corrected Energy-220.9489 eV
-220.9489 eV = -198.4682 eV (uncorrected energy) - 11.2440 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)