Final Magnetic Moment0.973 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-2.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Li(CoO2)2 + Li2SiO3 + Co3(BO3)2 + Li6B4O9 |
Band Gap0.029 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 170.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 30.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 215.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 131.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 211.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 211.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 338.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 290.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 215.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 197.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 206.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 124.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 155.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 284.4 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 170.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 211.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 332.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 113.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 290.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 166.2 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 170.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 258.6 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 308.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 338.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 311.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 332.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 246.4 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 170.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 332.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 290.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 113.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 153.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 263.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 92.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 186.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 290.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 215.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 103.4 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 170.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 166.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 290.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 277.2 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 284.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 281.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 329.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 332.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 215.6 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.6716 | 0.028 | 3 |
Ca(CuO2)2 (mvc-5770) | 0.6715 | 0.261 | 3 |
Fe15(Ge2O9)4 (mp-650055) | 0.7134 | 0.042 | 3 |
MgSiO3 (mp-554137) | 0.6969 | 0.107 | 3 |
MgSiO3 (mp-5834) | 0.7020 | 0.026 | 3 |
Li3MnSi2O7 (mp-780126) | 0.5009 | 0.084 | 4 |
Li5Mn2(PO4)3 (mp-770198) | 0.5881 | 0.381 | 4 |
Li3Si2BiO7 (mp-757466) | 0.5836 | 0.058 | 4 |
Li17Fe6(Si2O7)6 (mp-763810) | 0.5494 | 0.057 | 4 |
MnZnPO5 (mvc-3247) | 0.6002 | 0.029 | 4 |
Li3MnBAsO7 (mp-771436) | 0.3107 | 0.091 | 5 |
Li3CrBPO7 (mp-770034) | 0.3509 | 0.077 | 5 |
Li3CrSiBO7 (mp-773206) | 0.1517 | 0.083 | 5 |
Li3CrBAsO7 (mp-772733) | 0.2945 | 0.084 | 5 |
Li12CoNi3P4(CO7)4 (mp-767857) | 0.7175 | 0.036 | 6 |
Li12FeNi3P4(CO7)4 (mp-767731) | 0.7125 | 0.036 | 6 |
Li6MnNiP2(CO7)2 (mp-767293) | 0.7130 | 0.046 | 6 |
Li6FeNiP2(CO7)2 (mp-767289) | 0.7014 | 0.041 | 6 |
CaMg2TiAl2SiO10 (mp-534863) | 0.6798 | 0.026 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si B O |
Final Energy/Atom-6.4418 eV |
Corrected Energy-181.0670 eV
-181.0670 eV = -167.4870 eV (uncorrected energy) - 9.8321 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)