Final Magnetic Moment10.992 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-2.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + LiCoO2 + CoO |
Band Gap0.083 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 1 0> | 123.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 200.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 142.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 179.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 250.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 301.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 323.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 287.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 250.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 323.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 150.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 301.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 100.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 213.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 142.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 284.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 200.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 323.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 323.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 301.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 287.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 179.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 50.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 358.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 250.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 179.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 238.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 158.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 307.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 184.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 150.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 307.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 261.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 179.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 287.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 301.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 213.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 250.9 |
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 |
---|---|---|---|
Li3Co13O16 (mp-868302) | 0.1564 | 0.099 | 3 |
Li2Ni5O7 (mp-767264) | 0.1465 | 0.017 | 3 |
LiFeO2 (mp-771919) | 0.1525 | 0.172 | 3 |
V2NO (mp-690555) | 0.1570 | 0.509 | 3 |
Li5Fe11O16 (mp-768075) | 0.1643 | 0.020 | 3 |
Li3TiV4O8 (mp-775104) | 0.0990 | 0.059 | 4 |
Li3Mn(NiO2)4 (mp-771114) | 0.0778 | 0.010 | 4 |
Li3Ti(NiO2)4 (mp-771100) | 0.0624 | 0.024 | 4 |
Li3Ni4SbO8 (mp-774126) | 0.0690 | 0.021 | 4 |
LiTe3 (mp-27466) | 0.2437 | 0.009 | 2 |
In2Se3 (mp-1068548) | 0.2606 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2699 | 0.530 | 2 |
SrN (mp-1078609) | 0.3071 | 0.438 | 2 |
Sb2Te3 (mp-1080789) | 0.2179 | 0.129 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6305 | 0.005 | 5 |
Hg (mp-982872) | 0.3604 | 0.020 | 1 |
Se (mp-7755) | 0.3999 | 0.181 | 1 |
Te (mp-10654) | 0.3976 | 0.047 | 1 |
Te (mp-105) | 0.3101 | 0.047 | 1 |
P (mp-53) | 0.4158 | 0.144 | 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-6.3221 eV |
Corrected Energy-114.2673 eV
-114.2673 eV = -101.1530 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 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)