Final Magnetic Moment7.004 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-2.244 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.072 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + CoO + Li2TiO3 |
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 |
sign indicates spin ↑ ↓
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) | <0 0 1> | <1 0 0> | 160.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 142.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 265.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 142.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 250.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 341.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 284.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 320.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 160.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 113.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 138.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 160.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 266.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 177.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 76.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 320.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 148.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 284.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 341.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 320.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 160.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 138.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 337.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 142.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 229.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 276.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 297.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 320.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 151.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 113.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 138.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 251.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 151.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 265.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 276.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 284.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 320.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 276.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 92.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 189.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 265.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 167.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 302.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 142.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 138.0 |
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 |
---|---|---|---|
Li5Fe7O12 (mp-771531) | 0.1713 | 0.019 | 3 |
Li3Co13O16 (mp-868302) | 0.1730 | 0.078 | 3 |
Li5Fe11O16 (mp-762692) | 0.1758 | 0.033 | 3 |
Li5Fe11O16 (mp-768075) | 0.1502 | 0.013 | 3 |
LiCoO2 (mp-1097885) | 0.1807 | 0.100 | 3 |
Li3Ti(FeO2)4 (mp-771201) | 0.1320 | 0.036 | 4 |
Li3Ti(FeO3)2 (mp-775407) | 0.1237 | 0.056 | 4 |
Li4TiFe3O8 (mp-769962) | 0.1315 | 0.027 | 4 |
Li3Mn(NiO3)2 (mp-777280) | 0.1323 | 0.025 | 4 |
Li3Ti(NiO3)2 (mp-774353) | 0.1273 | 0.042 | 4 |
LiTe3 (mp-27466) | 0.2667 | 0.011 | 2 |
AgBr (mp-570301) | 0.3239 | 0.041 | 2 |
In2Se3 (mp-1068548) | 0.3042 | 0.522 | 2 |
In2Se3 (mp-20830) | 0.3150 | 0.522 | 2 |
Sb2Te3 (mp-1080789) | 0.2614 | 1.144 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5201 | 0.003 | 5 |
Hg (mp-982872) | 0.4523 | 0.020 | 1 |
Sb (mp-632286) | 0.4215 | 0.066 | 1 |
Te (mp-570459) | 0.4674 | 0.041 | 1 |
Te (mp-10654) | 0.5006 | 0.044 | 1 |
Te (mp-105) | 0.3749 | 0.042 | 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-6.3687 eV |
Corrected Energy-84.3865 eV
-84.3865 eV = -76.4248 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 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)