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-2.221 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.182 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + Al2CoO4 |
Band Gap1.159 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 234.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 215.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 46.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 258.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 107.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 258.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 179.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 276.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 168.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 281.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 168.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 328.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 179.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 42.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 107.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 70.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 294.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 210.0 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 208.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 168.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 168.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 128.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 250.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 276.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 168.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 300.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 179.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 200.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 85.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 200.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 104.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 208.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 150.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 294.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 50.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 300.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 85.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 252.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 69.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 104.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 139.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 208.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 187.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 234.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 164.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 278.6 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 214.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 328.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 276.3 |
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 |
---|---|---|---|
YSbO3 (mvc-14687) | 0.1785 | 0.313 | 3 |
TbInO3 (mp-769263) | 0.2429 | 0.056 | 3 |
ScVO3 (mp-769785) | 0.2513 | 0.045 | 3 |
ScFeO3 (mp-769734) | 0.2536 | 0.532 | 3 |
SmTlO3 (mp-754787) | 0.2447 | 0.073 | 3 |
Mg2NiIrO6 (mvc-5800) | 0.3032 | 0.094 | 4 |
Mg2MnIrO6 (mvc-5782) | 0.3028 | 0.243 | 4 |
Mg2FeIrO6 (mvc-5780) | 0.3157 | 0.036 | 4 |
Mg2CuIrO6 (mvc-5715) | 0.2887 | 0.027 | 4 |
CaPr(BiO3)2 (mvc-9286) | 0.2694 | 0.048 | 4 |
Fe2O3 (mp-777192) | 0.5627 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.5560 | 0.280 | 2 |
Mn2O3 (mp-565203) | 0.5162 | 0.000 | 2 |
Mn2O3 (mp-562091) | 0.5658 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.5725 | 0.000 | 2 |
Li4CrBi(TeO6)2 (mp-775998) | 0.4780 | 0.076 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.4531 | 0.083 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4872 | 0.712 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4947 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4749 | 0.056 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Al Co O |
Final Energy/Atom-6.5640 eV |
Corrected Energy-147.2041 eV
-147.2041 eV = -131.2806 eV (uncorrected energy) - 8.4275 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)