Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoSiO4 |
Band Gap2.933 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 102.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 216.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 243.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 34.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 31.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 204.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 170.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 87.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 81.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 130.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 239.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 239.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 170.8 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 125.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 34.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 136.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 204.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 204.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 221.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 209.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 158.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 170.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 189.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 43.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 279.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 130.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 216.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 158.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 170.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 130.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 239.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 239.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 130.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 239.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 253.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 189.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 253.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 130.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 293.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 261.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 130.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 253.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 68.3 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00293 | 0.00000 | 0.22365 |
0.26472 | -0.75779 | 0.32859 | 0.00000 | 0.00875 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.21864 | 0.00000 | -0.01499 |
Piezoelectric Modulus ‖eij‖max0.86739 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.03 | 0.00 | 0.02 |
0.00 | 3.20 | 0.00 |
0.02 | 0.00 | 3.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.17 | 0.00 | 0.00 |
0.00 | 7.34 | 0.00 |
0.00 | 0.00 | 6.78 |
Polycrystalline dielectric constant
εpoly∞
3.15
|
Polycrystalline dielectric constant
εpoly
6.76
|
Refractive Index n1.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3AsO4 (mp-9197) | 0.2158 | 0.000 | 3 |
Li3CrO4 (mp-770632) | 0.2024 | 0.000 | 3 |
Li3VS4 (mp-755642) | 0.2111 | 0.037 | 3 |
Li3VO4 (mp-19219) | 0.2273 | 0.000 | 3 |
Li3PO4 (mp-13725) | 0.1927 | 0.000 | 3 |
Li2FeSiO4 (mp-764346) | 0.1083 | 0.217 | 4 |
Li2CoSiO4 (mp-763301) | 0.1155 | 0.000 | 4 |
Li2MnSiO4 (mp-849394) | 0.1022 | 0.005 | 4 |
Li2FeSiO4 (mp-18968) | 0.1165 | 0.000 | 4 |
Li2FeSiO4 (mp-763629) | 0.1110 | 0.004 | 4 |
CdP2 (mp-913) | 0.4822 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.4512 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.4528 | 0.000 | 2 |
FeO (mp-781777) | 0.4909 | 0.947 | 2 |
CdP2 (mp-12112) | 0.4823 | 0.000 | 2 |
Si (mp-1079297) | 0.6144 | 0.072 | 1 |
Si (mp-971661) | 0.5528 | 0.080 | 1 |
C (mp-1078845) | 0.5308 | 0.266 | 1 |
C (mp-1080826) | 0.5598 | 0.299 | 1 |
Si (mp-1095269) | 0.5941 | 0.094 | 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-6.4697 eV |
Corrected Energy-224.5730 eV
Uncorrected energy = -207.0290 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -224.5730 eV
|
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)