Final Magnetic Moment0.011 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-3.389 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKAl11O17 |
Band Gap4.675 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 MauguinCmcm [63] |
Hall-C 2c 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 276.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 331.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 140.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 331.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 129.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 331.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 259.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 55.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 221.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 129.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 129.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 140.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 276.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 166.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 55.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 140.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 331.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 331.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 140.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 129.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 55.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 331.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 140.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 276.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 129.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 140.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 129.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 129.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 221.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 221.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.3 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 140.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 331.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 331.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 221.3 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 129.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 221.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 221.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 55.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 129.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 276.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 166.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 276.6 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Al O |
Final Energy/Atom-7.3369 eV |
Corrected Energy-449.4175 eV
-449.4175 eV = -425.5397 eV (uncorrected energy) - 23.8779 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)