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 OrderingFiM |
Formation Energy / Atom-2.393 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrO2 + LiGaO2 |
Band Gap3.107 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 291.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 298.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 174.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 121.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 243.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 243.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 213.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 273.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 229.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 273.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 365.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 152.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 152.2 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 230.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 157.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 91.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 243.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 213.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 153.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 229.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 273.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 230.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 273.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 273.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 273.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 243.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 199.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 365.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 248.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 334.7 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 230.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 273.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 58.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 157.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 291.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 314.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 334.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 175.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 121.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 175.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 273.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 229.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 152.2 |
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 |
---|---|---|---|
LiWO2 (mp-25647) | 0.0965 | 0.320 | 3 |
LiCrO2 (mp-18793) | 0.1110 | 0.000 | 3 |
LiNiO2 (mp-25592) | 0.0450 | 0.012 | 3 |
LiCuO2 (mp-25372) | 0.1020 | 0.068 | 3 |
LiMnO2 (mp-25539) | 0.0581 | 0.098 | 3 |
Li4Cr3GaO8 (mp-770336) | 0.0056 | 0.022 | 4 |
Li4Cr3GaO8 (mp-770306) | 0.0080 | 0.022 | 4 |
Li4Cr3GaO8 (mp-770241) | 0.0069 | 0.022 | 4 |
Li4Cr3GaO8 (mp-770030) | 0.0061 | 0.018 | 4 |
Li4Cr3GaO8 (mp-769981) | 0.0060 | 0.018 | 4 |
Bi2Te3 (mp-568390) | 0.1821 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2304 | 0.530 | 2 |
VO (mp-714885) | 0.2513 | 0.025 | 2 |
PbS (mp-1057015) | 0.2491 | 0.001 | 2 |
In2Se3 (mp-20830) | 0.1937 | 0.530 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6593 | 0.005 | 5 |
Hg (mp-982872) | 0.3013 | 0.020 | 1 |
Se (mp-7755) | 0.3666 | 0.181 | 1 |
Te (mp-10654) | 0.3161 | 0.047 | 1 |
Te (mp-105) | 0.3196 | 0.047 | 1 |
P (mp-53) | 0.4011 | 0.144 | 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-6.6146 eV |
Corrected Energy-234.9820 eV
-234.9820 eV = -211.6674 eV (uncorrected energy) - 12.0780 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)