Final Magnetic Moment0.983 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-2.350 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiGaO2 |
Band Gap1.346 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 -1> | 212.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 167.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 294.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 257.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 294.4 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 249.1 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 83.7 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 251.1 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 249.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 287.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 334.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 317.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 279.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 83.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 279.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 251.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 317.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 317.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 279.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 317.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 294.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 158.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 158.7 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 249.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 317.4 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 249.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 287.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 238.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 334.8 |
Ag (mp-124) | <1 1 0> | <1 -1 0> | 249.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 147.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 294.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 279.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 279.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 279.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 223.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 -1 0> | 249.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 279.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 83.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 98.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 317.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 334.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 79.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 158.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 128.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 -1 -1> | 106.4 |
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 |
---|---|---|---|
MgGeN2 (mp-7798) | 0.1729 | 0.000 | 3 |
LiGaO2 (mp-5854) | 0.0685 | 0.000 | 3 |
LiGaS2 (mp-3647) | 0.1848 | 0.000 | 3 |
TiZnN2 (mp-1016108) | 0.0790 | 0.000 | 3 |
Mg2TaN3 (mp-1029442) | 0.1766 | 0.000 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.0417 | 0.097 | 4 |
Li4Fe3NiO8 (mp-771673) | 0.0426 | 0.538 | 4 |
Li4Fe3CoO8 (mp-771610) | 0.0749 | 0.067 | 4 |
Li4FeCo3O8 (mp-773339) | 0.0420 | 0.096 | 4 |
Li4VGa3O8 (mp-772233) | 0.0483 | 0.040 | 4 |
ZnP2 (mp-2782) | 0.2953 | 0.000 | 2 |
MgO (mp-775808) | 0.2544 | 0.086 | 2 |
ZnP2 (mp-11025) | 0.2967 | 0.000 | 2 |
FeO (mp-781777) | 0.2230 | 0.947 | 2 |
MnO (mp-999539) | 0.3002 | 0.005 | 2 |
Ge (mp-1007760) | 0.3867 | 0.121 | 1 |
Si (mp-165) | 0.3885 | 0.011 | 1 |
C (mp-47) | 0.3911 | 0.162 | 1 |
C (mp-1078845) | 0.4159 | 0.266 | 1 |
Ge (mp-1091415) | 0.3987 | 0.008 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ga_d O |
Final Energy/Atom-5.8030 eV |
Corrected Energy-297.0327 eV
Uncorrected energy = -278.5457 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Corrected energy = -297.0327 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)