Final Magnetic Moment0.002 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-2.100 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.251 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 ToLiNbO3 + CoO + Li3NbO4 + Co |
Band Gap0.836 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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> | <1 0 1> | 171.0 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 213.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 79.4 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 242.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 213.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 213.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 228.0 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 267.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 271.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 158.7 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 121.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 190.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 204.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 271.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 271.5 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 -1> | 213.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 193.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 271.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 243.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.6 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 202.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 155.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 286.1 |
KCl (mp-23193) | <1 1 1> | <1 -1 -1> | 213.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 213.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 267.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 245.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 286.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 155.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 193.9 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 267.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 299.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 320.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 193.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 160.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 162.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 155.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 213.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.8 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 172.4 |
TePb (mp-19717) | <1 1 0> | <1 -1 -1> | 320.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 162.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 158.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 285.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 158.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 277.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 277.8 |
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 |
---|---|---|---|
LiVO2 (mp-764772) | 0.1777 | 0.237 | 3 |
LiNiO2 (mp-771921) | 0.2034 | 0.036 | 3 |
Li2VO3 (mp-774192) | 0.2052 | 0.022 | 3 |
CaFeO2 (mvc-1260) | 0.1995 | 0.612 | 3 |
Na2PrO3 (mp-28429) | 0.2108 | 0.120 | 3 |
Li32Ti3Cr13O48 (mp-777614) | 0.2041 | 0.282 | 4 |
Li32Ti3Cr13O48 (mp-777524) | 0.1985 | 0.115 | 4 |
Li5Ti2Ni3O10 (mp-771224) | 0.2004 | 0.045 | 4 |
Li5Ni5O9F (mp-764733) | 0.1959 | 0.070 | 4 |
Li4TiCrO6 (mp-771228) | 0.2032 | 0.098 | 4 |
Te2Au (mp-1662) | 0.3518 | 0.018 | 2 |
VN (mvc-13303) | 0.4332 | 0.183 | 2 |
Ga2Te3 (mp-1070116) | 0.4153 | 0.334 | 2 |
Bi4Te3 (mp-28229) | 0.4417 | 0.000 | 2 |
Te2Au (mp-567525) | 0.3473 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4073 | 0.139 | 5 |
Sb (mp-632286) | 0.4626 | 0.059 | 1 |
Bi (mp-567379) | 0.5595 | 0.059 | 1 |
Bi (mp-23152) | 0.5726 | 0.000 | 1 |
Te (mp-570459) | 0.4345 | 0.044 | 1 |
Te (mp-105) | 0.5801 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Co O |
Final Energy/Atom-6.4954 eV |
Corrected Energy-141.6910 eV
Uncorrected energy = -129.9070 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Composition-based energy adjustment (-1.638 eV/atom x 3.0 atoms) = -4.9140 eV
Corrected energy = -141.6910 eV
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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)