Final Magnetic Moment8.998 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-1.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.111 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2CoO3 + Li2O + LiCoO2 |
Band Gap0.951 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 51.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 151.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 51.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 233.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 215.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 281.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 211.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 257.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 121.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 164.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 30.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 123.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 267.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 92.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 206.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 -1> | 338.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 215.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 277.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 92.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 90.8 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 184.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 242.2 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 205.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 285.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 90.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 211.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 92.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 30.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 92.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 164.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 309.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 206.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 272.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 164.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 122.4 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 246.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 90.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.7 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 92.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 203.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 281.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 203.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 205.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 309.2 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 277.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 160.8 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 257.7 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.05461 | 0.03824 | -0.13218 | 0.05109 | 0.04482 | -0.12605 |
-0.27253 | -0.10773 | 0.03557 | -0.19241 | -0.04594 | 0.10561 |
0.21781 | -0.07278 | -0.00415 | -0.04370 | -0.06516 | 0.01381 |
Piezoelectric Modulus ‖eij‖max0.41280 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-1.00000 |
2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.02 | 0.74 | 0.25 |
0.74 | 3.94 | -0.13 |
0.25 | -0.13 | 4.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.78 | 0.85 | 0.06 |
0.85 | 7.56 | -0.77 |
0.06 | -0.77 | 9.23 |
Polycrystalline dielectric constant
εpoly∞
4.14
|
Polycrystalline dielectric constant
εpoly
8.19
|
Refractive Index n2.03 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2Ag2O5 (mvc-3842) | 0.5732 | 0.526 | 3 |
Ca4SnS6 (mp-866473) | 0.5264 | 0.146 | 3 |
ZnCuO2 (mvc-2348) | 0.5628 | 0.221 | 3 |
ZnCuO2 (mvc-130) | 0.5589 | 0.187 | 3 |
Zn3(GaS3)2 (mp-1096849) | 0.5630 | 0.271 | 3 |
Li7VGeO8 (mp-769539) | 0.5436 | 0.019 | 4 |
Li4VO4F (mp-764223) | 0.5123 | 0.065 | 4 |
Li2CrSiO4 (mp-761406) | 0.4893 | 0.339 | 4 |
Li4CoO3F (mp-850010) | 0.5505 | 0.073 | 4 |
Li6VO5F (mp-765511) | 0.5538 | 0.070 | 4 |
Bi4O5 (mp-684589) | 0.6704 | 0.150 | 2 |
AgI (mp-580941) | 0.7469 | 0.047 | 2 |
Cr3N4 (mp-1015065) | 0.7229 | 0.387 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.7478 | 0.186 | 5 |
Si (mp-644693) | 0.7130 | 0.415 | 1 |
Pu (mp-613989) | 0.7112 | 0.009 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co O |
Final Energy/Atom-5.2685 eV |
Corrected Energy-76.4517 eV
-76.4517 eV = -68.4900 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
|
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)