Final Magnetic Moment4.000 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-2.386 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi6B4O9 + Co3(BO3)2 + Li(CoO2)2 |
Band Gap1.177 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 200.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 307.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 219.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 131.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 280.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 289.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 200.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 243.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 221.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 80.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 146.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 284.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 97.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 160.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 280.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 221.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 280.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 292.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 307.7 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 131.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 280.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 221.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 224.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 280.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 231.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 146.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 347.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 260.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 97.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 341.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 44.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 219.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 173.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 195.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 200.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 280.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 200.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 263.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 219.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 289.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 320.7 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 299.8 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 299.8 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 307.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 219.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 200.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 200.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 263.8 |
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 |
---|---|---|---|
Li2CO3 (mp-3054) | 0.4463 | 0.000 | 3 |
Na2CoO3 (mp-777186) | 0.4700 | 0.182 | 3 |
Zn3(BO3)2 (mp-557683) | 0.5173 | 0.013 | 3 |
Zn2SiO4 (mp-1020636) | 0.4410 | 0.052 | 3 |
Li4P2O7 (mp-28450) | 0.5316 | 0.000 | 3 |
Li3V(BO3)2 (mp-861575) | 0.1107 | 0.048 | 4 |
Li3Ni(BO3)2 (mp-770876) | 0.1192 | 0.059 | 4 |
Li3Ti(BO3)2 (mp-770209) | 0.1517 | 0.103 | 4 |
Li3Al(BO3)2 (mp-6097) | 0.2402 | 0.006 | 4 |
Li3Fe(BO3)2 (mp-765267) | 0.1247 | 0.024 | 4 |
CN2 (mp-1077595) | 0.7414 | 0.691 | 2 |
Li3BePCO7 (mp-771341) | 0.7122 | 0.051 | 5 |
Li2MnFe(BO3)2 (mp-773762) | 0.7452 | 0.019 | 5 |
Li2MnFe(BO3)2 (mp-781069) | 0.7261 | 0.018 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.7282 | 0.046 | 5 |
NaBe2BO3F2 (mp-556865) | 0.7264 | 0.006 | 5 |
C (mp-568410) | 0.5332 | 0.507 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co B O |
Final Energy/Atom-6.5353 eV |
Corrected Energy-169.0238 eV
-169.0238 eV = -156.8483 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.7480 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)