Final Magnetic Moment0.006 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density5.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi9Co7O16 + LiCuO2 + CuO |
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 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 271.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 285.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 135.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 203.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 283.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 90.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 214.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 283.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 94.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 315.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 254.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 90.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 304.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 160.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 241.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 203.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 203.9 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 206.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 152.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 179.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 315.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 315.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 254.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 241.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 241.2 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 206.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 190.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 203.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 203.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 152.4 |
BN (mp-984) | <1 0 1> | <0 1 1> | 203.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 315.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 241.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 283.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 135.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 315.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 135.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 283.2 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 315.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 283.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 254.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 304.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 225.6 |
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 |
---|---|---|---|
Mg7Cu17O24 (mp-758051) | 0.4843 | 0.057 | 3 |
LiCr3O4 (mp-774235) | 0.3456 | 0.134 | 3 |
LiTmO2 (mp-754237) | 0.4845 | 0.000 | 3 |
LiGdO2 (mp-754204) | 0.4812 | 0.041 | 3 |
LiErO2 (mp-10971) | 0.4872 | 0.003 | 3 |
Li5Mn2Cu5O12 (mp-764735) | 0.1801 | 0.122 | 4 |
Li5Mn2Cu3O10 (mp-771451) | 0.1906 | 0.047 | 4 |
Li5Cr2Cu5O12 (mp-773227) | 0.1741 | 0.088 | 4 |
Li5Cu5(NiO6)2 (mp-773217) | 0.1294 | 0.129 | 4 |
Li5Nb2Cu5O12 (mp-756927) | 0.1680 | 0.115 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Cu_pv O |
Final Energy/Atom-5.2120 eV |
Corrected Energy-136.6083 eV
Uncorrected energy = -125.0883 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -136.6083 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)