Final Magnetic Moment7.000 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-2.415 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. |
Density3.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 + Li(CoO2)2 + SiO2 |
Band Gap0.379 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 [1] |
HallP 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%)
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 299.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 299.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 261.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 174.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 193.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 338.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 336.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 280.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 303.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 202.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.4 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 145.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 33.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 131.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 87.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 245.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 193.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 338.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 336.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 168.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 235.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 303.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 338.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 354.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 193.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 280.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 303.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 218.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 193.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 136.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 168.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 131.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 349.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.0 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 193.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 67.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 174.6 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 101.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 101.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 261.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 235.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 67.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 87.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 168.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 235.7 |
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 |
---|---|---|---|
Be(GaO2)2 (mp-676950) | 0.4522 | 0.116 | 3 |
Li4P2O7 (mp-554577) | 0.3692 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.5020 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4109 | 0.052 | 3 |
Li4P2O7 (mp-28450) | 0.3545 | 0.000 | 3 |
Li3Co2(SiO4)2 (mp-762812) | 0.1743 | 0.124 | 4 |
Li3Si2(NiO4)2 (mp-780288) | 0.1960 | 0.121 | 4 |
Li3Co2(SiO4)2 (mp-764452) | 0.0908 | 0.051 | 4 |
Li3Co2(SiO4)2 (mp-779222) | 0.2078 | 0.264 | 4 |
Li3Fe2(SiO4)2 (mp-778622) | 0.2111 | 0.092 | 4 |
BN (mp-1077506) | 0.7141 | 0.302 | 2 |
Ag3P11 (mp-27821) | 0.7310 | 0.000 | 2 |
Be3Fe4Si3SO12 (mp-627398) | 0.7185 | 0.000 | 5 |
YAl6Si18(N15O)2 (mp-677127) | 0.7068 | 0.092 | 5 |
Li4Mn3P3O12F (mp-762779) | 0.7408 | 0.068 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.7153 | 0.057 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.7372 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6444 | 0.003 | 6 |
C (mp-568410) | 0.6335 | 0.507 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.4821 eV |
Corrected Energy-106.0041 eV
Uncorrected energy = -97.2321 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Corrected energy = -106.0041 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)