Final Magnetic Moment8.999 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-1.814 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4CoTeO6 + CoO |
Band Gap0.739 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 1> | 189.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 354.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 225.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 354.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 96.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 225.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 225.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 225.6 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 94.9 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 157.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 96.7 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 290.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 128.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 161.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 128.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 32.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 225.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 161.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 257.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 284.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 161.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 290.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 290.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 225.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 290.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 225.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 257.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 128.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 290.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 290.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.9 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 284.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 257.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 290.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 225.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 154.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 154.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 225.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 290.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 128.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 178.5 |
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 |
---|---|---|---|
Li5Mn7O12 (mp-773337) | 0.2015 | 0.042 | 3 |
Li3MnO4 (mp-773369) | 0.1619 | 0.218 | 3 |
Li5ReO6 (mp-554540) | 0.1975 | 0.000 | 3 |
Li7Ni5O12 (mp-761436) | 0.1759 | 0.021 | 3 |
LiCoO2 (mp-1097885) | 0.2005 | 0.103 | 3 |
Li4Ni3WO8 (mp-770966) | 0.0827 | 0.074 | 4 |
Li4Co3WO8 (mp-769960) | 0.0381 | 0.063 | 4 |
Li4MnCu3O8 (mp-771997) | 0.0988 | 0.278 | 4 |
Li4VNi3O8 (mp-770620) | 0.1165 | 0.122 | 4 |
Li4Fe3SbO8 (mp-780303) | 0.0928 | 0.015 | 4 |
Te2Au (mp-1662) | 0.3251 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.3296 | 0.009 | 2 |
In2Se3 (mp-1068548) | 0.3601 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.3524 | 0.530 | 2 |
Te2Au (mp-567525) | 0.3644 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4283 | 0.139 | 5 |
Hg (mp-982872) | 0.5665 | 0.020 | 1 |
Sb (mp-632286) | 0.4921 | 0.059 | 1 |
Te (mp-570459) | 0.4751 | 0.044 | 1 |
Te (mp-10654) | 0.5967 | 0.047 | 1 |
Te (mp-105) | 0.4962 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Te O |
Final Energy/Atom-5.5924 eV |
Corrected Energy-100.7189 eV
-100.7189 eV = -89.4786 eV (uncorrected energy) - 5.6220 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)