Final Magnetic Moment6.999 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-2.405 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + Li2CoSiO4 + SiO2 |
Band Gap0.641 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 299.5 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 174.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 254.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 152.6 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 212.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 224.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 339.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 290.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 299.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 141.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 290.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 297.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 212.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 283.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 299.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 210.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 290.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 271.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 217.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 217.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 305.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 326.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 141.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 290.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 70.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 305.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 224.6 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 108.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 212.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 141.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 70.7 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 87.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 212.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 48.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 212.2 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 70.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 224.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 224.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 174.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 326.1 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 271.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 203.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 271.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 299.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 224.6 |
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 |
---|---|---|---|
Li4P2O7 (mp-554577) | 0.4708 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.5642 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.5370 | 0.052 | 3 |
Li2SO4 (mp-4556) | 0.5915 | 0.000 | 3 |
Li4P2O7 (mp-28450) | 0.4731 | 0.000 | 3 |
Li3Co2(SiO4)2 (mp-767320) | 0.4552 | 0.086 | 4 |
Li3Co2(SiO4)2 (mp-764452) | 0.4917 | 0.054 | 4 |
Li2Fe2SiO6 (mp-766964) | 0.4285 | 0.060 | 4 |
Li3Mn2(SiO4)2 (mp-780287) | 0.4714 | 0.089 | 4 |
LiCuPO4 (mp-504304) | 0.4845 | 0.059 | 4 |
Ag3P11 (mp-27821) | 0.6514 | 0.000 | 2 |
GaTe (mp-542812) | 0.7326 | 0.003 | 2 |
CuP10 (mp-606644) | 0.7273 | 0.000 | 2 |
Cu2P7 (mp-28034) | 0.7445 | 0.000 | 2 |
Li4Mn3P3O12F (mp-762779) | 0.6904 | 0.070 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.6720 | 0.057 | 5 |
Al12Si12Ag16S5O48 (mp-677726) | 0.7175 | 0.107 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6580 | 0.003 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.4720 eV |
Corrected Energy-106.4465 eV
-106.4465 eV = -97.0802 eV (uncorrected energy) - 5.6183 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)