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 OrderingNM |
Formation Energy / Atom-1.777 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.101 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. |
Density4.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + SnO2 |
Band Gap0.842 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 48.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 145.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 242.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 118.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 93.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 218.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 54.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 145.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 218.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 242.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 280.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 280.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 339.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 270.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 325.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 242.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 145.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 280.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 216.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 218.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 216.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 270.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 339.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 216.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 270.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 218.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 290.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 325.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 162.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 339.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 145.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 290.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 242.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 96.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 290.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 216.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 339.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 162.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 210.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 325.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 339.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 48.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 290.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 270.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 290.6 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.1101 | 0.114 | 3 |
Li5Fe5O12 (mp-771687) | 0.3041 | 0.091 | 3 |
Li3(CoO2)5 (mp-775446) | 0.5858 | 0.040 | 3 |
Li2Mn3O6 (mp-773276) | 0.2349 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.3213 | 0.241 | 3 |
Li2V2SnO6 (mp-775067) | 0.1438 | 0.087 | 4 |
Li2Mn2CrO6 (mp-775059) | 0.1313 | 0.100 | 4 |
Li2Ti(CoO3)2 (mp-761615) | 0.1389 | 0.099 | 4 |
Li2Cr2SnO6 (mp-771865) | 0.1010 | 0.078 | 4 |
Li2Mn2FeO6 (mp-774086) | 0.1277 | 0.107 | 4 |
In6Se7 (mp-567596) | 0.6987 | 0.042 | 2 |
In6S7 (mp-555853) | 0.6079 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6429 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6897 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6886 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6717 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6605 | 0.217 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Sn_d O |
Final Energy/Atom-5.7548 eV |
Corrected Energy-141.4008 eV
Uncorrected energy = -126.6048 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -141.4008 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)