Final Magnetic Moment3.000 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-1.916 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + Li2CO3 |
Band Gap2.093 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 MauguinP21 [4] |
HallP 2yb |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 225.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 225.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 282.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 286.0 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 338.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 169.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 230.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 230.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 171.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 171.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 230.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 230.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 230.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 220.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 282.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 307.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 225.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 293.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 169.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 230.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 257.9 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 257.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 307.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 286.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 277.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 230.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 230.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 220.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 293.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 282.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 225.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 225.6 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 257.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 338.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 225.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 220.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 338.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 225.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 169.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 257.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 171.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 286.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 225.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 225.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 220.2 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 338.4 |
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 |
---|---|---|---|
K10Co4O9 (mp-690511) | 0.6353 | 0.000 | 3 |
Mn2BO4 (mp-32009) | 0.7302 | 0.000 | 3 |
Li6B4O9 (mp-768875) | 0.7491 | 0.063 | 3 |
Li2Co(CO3)2 (mp-763828) | 0.5546 | 0.040 | 4 |
Li5Fe(CO3)4 (mp-766644) | 0.5779 | 0.053 | 4 |
Li2Ni(CO3)2 (mp-763873) | 0.5762 | 0.064 | 4 |
LiMnB2O5 (mp-773205) | 0.5533 | 0.085 | 4 |
Li2Co(CO3)2 (mp-765128) | 0.4279 | 0.064 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.7122 | 0.103 | 5 |
Li5Mn2P2(CO7)2 (mp-770047) | 0.6781 | 0.036 | 5 |
Li2MnPCO7 (mp-769717) | 0.7166 | 0.009 | 5 |
Li2SbPCO7 (mp-768207) | 0.7204 | 0.063 | 5 |
Li3PWCO7 (mp-25656) | 0.6855 | 0.272 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co C O |
Final Energy/Atom-6.7326 eV |
Corrected Energy-320.5858 eV
-320.5858 eV = -296.2348 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.4960 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)