Final Magnetic Moment10.000 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-1.757 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density4.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4CoTeO6 + Co3TeO6 + LiCoO2 |
Band Gap0.791 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) | <0 0 1> | <1 0 0> | 293.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 310.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 207.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 329.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 183.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 310.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 146.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 220.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 310.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 103.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 329.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 51.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 259.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 207.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 183.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 293.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 146.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 207.3 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 260.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 293.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 219.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 256.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 259.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 163.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 183.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 256.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 329.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 183.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 109.9 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 163.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 183.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 183.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.6 |
Al (mp-134) | <1 1 0> | <1 1 1> | 207.0 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 245.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 73.3 |
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 |
---|---|---|---|
Li3(NiO2)4 (mp-764850) | 0.2865 | 0.062 | 3 |
Li3V7O12 (mp-762285) | 0.2906 | 0.078 | 3 |
Li7(NiO2)9 (mp-762007) | 0.2934 | 0.018 | 3 |
Li3(CoO2)4 (mp-764781) | 0.2845 | 0.129 | 3 |
Li8V11O22 (mp-768084) | 0.2518 | 0.043 | 3 |
Li3Cu3TeO8 (mp-772822) | 0.1777 | 0.074 | 4 |
Li3NbNi3O8 (mp-762552) | 0.2342 | 0.071 | 4 |
Li3Ni3SbO8 (mp-772577) | 0.2490 | 0.092 | 4 |
Li3Mn3SbO8 (mp-771845) | 0.2084 | 0.068 | 4 |
Li3Fe3TeO8 (mp-772334) | 0.2117 | 0.063 | 4 |
Ni6O7 (mp-767815) | 0.2755 | 0.047 | 2 |
V8C7 (mp-542730) | 0.3123 | 0.007 | 2 |
Fe7O8 (mp-715333) | 0.2526 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.2994 | 0.050 | 2 |
Ni6Cl7 (mp-1022720) | 0.2931 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5025 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Te O |
Final Energy/Atom-5.6597 eV |
Corrected Energy-96.1357 eV
-96.1357 eV = -84.8954 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)