Final Magnetic Moment0.001 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-3.258 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + La2O3 |
Band Gap1.475 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | 199.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 138.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 313.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 371.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 313.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 256.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 142.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 313.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 228.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 85.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 313.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 371.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 171.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 141.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 228.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 313.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 138.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 371.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 138.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 85.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 195.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 228.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 285.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 285.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 199.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 228.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 228.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 141.4 |
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 |
---|---|---|---|
Ba4As2O (mp-8300) | 0.2816 | 0.000 | 3 |
La2CuO4 (mp-19735) | 0.2334 | 0.071 | 3 |
La2CoO4 (mp-561684) | 0.2173 | 0.071 | 3 |
Nd2CuO4 (mp-21376) | 0.1749 | 0.101 | 3 |
Pr2CuO4 (mp-10498) | 0.1699 | 0.080 | 3 |
LiLa4CoO8 (mp-561917) | 0.1046 | 0.036 | 4 |
LiLa4MnO8 (mp-770950) | 0.1165 | 0.069 | 4 |
LiLa4MnO8 (mp-769845) | 0.1422 | 0.069 | 4 |
LiLa4NiO8 (mp-19445) | 0.0985 | 0.011 | 4 |
LiLa4CoO8 (mp-19206) | 0.0962 | 0.036 | 4 |
Sr2La6TiCu3O16 (mp-684769) | 0.3829 | 0.063 | 5 |
SrLiLa3MnO8 (mp-767057) | 0.4824 | 0.019 | 5 |
SrLiLa7Fe3O16 (mp-779957) | 0.4130 | 0.214 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.3973 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.3424 | 0.024 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv La Co O |
Final Energy/Atom-7.6047 eV |
Corrected Energy-455.8334 eV
-455.8334 eV = -425.8641 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 7.4960 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)