Final Magnetic Moment0.174 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-1.617 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.538 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo3O4 + Al2CoO4 |
Band Gap0.000 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/c [15] |
Hall-C 2yc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 287.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 133.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 287.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 51.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 292.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 57.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 239.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 153.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 212.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 133.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 345.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 133.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 345.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 79.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 230.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 230.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 239.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 172.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 345.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 133.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 57.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 287.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 216.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 113.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 133.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 204.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 113.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 76.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 255.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 153.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 133.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 72.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 113.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 288.0 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 230.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 53.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 319.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 72.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 319.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 212.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 133.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 230.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 230.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 133.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 372.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 212.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 319.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 266.1 |
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 |
---|---|---|---|
AlCr2O4 (mvc-4602) | 0.2663 | 0.693 | 3 |
Mn2AlO4 (mvc-4637) | 0.1703 | 0.448 | 3 |
Al(FeO2)2 (mvc-4633) | 0.2221 | 0.439 | 3 |
Al(NiO2)2 (mvc-4622) | 0.1875 | 0.408 | 3 |
Al(CuO2)2 (mvc-4450) | 0.2271 | 0.172 | 3 |
PdS2 (mp-13682) | 0.6072 | 0.000 | 2 |
PdSe2 (mp-2418) | 0.5136 | 0.000 | 2 |
Ag3O4 (mp-1605) | 0.5433 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Al Co O |
Final Energy/Atom-6.0738 eV |
Corrected Energy-98.1478 eV
-98.1478 eV = -85.0334 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 5.6183 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)