Final Magnetic Moment10.000 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-2.579 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + Al2CoO4 + Al2O3 |
Band Gap0.019 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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) | <0 0 1> | <0 0 1> | 341.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 284.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 295.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 295.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 98.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 241.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 170.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 138.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 197.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 98.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 295.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 98.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 56.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 295.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 341.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 98.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 56.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 341.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 170.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 170.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 241.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 113.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 113.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 113.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 56.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 170.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 98.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 341.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 227.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 98.6 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 284.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 227.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 284.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 341.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 295.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 341.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 284.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 113.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 160.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 138.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al5(FeO4)3 (mvc-11983) | 0.1080 | 0.087 | 3 |
Al5(CuO4)3 (mvc-14071) | 0.1605 | 0.121 | 3 |
MgAl6O10 (mp-532405) | 0.2522 | 0.040 | 3 |
MgAl6O10 (mp-530233) | 0.2515 | 0.051 | 3 |
MgAl6O10 (mp-531782) | 0.2473 | 0.055 | 3 |
Li4Fe7(OF7)2 (mp-764476) | 0.3228 | 0.068 | 4 |
Li4Co7O3F13 (mp-764264) | 0.3364 | 0.084 | 4 |
Li4Ni7(OF7)2 (mp-859156) | 0.3134 | 0.066 | 4 |
Li4Co7(OF7)2 (mp-765667) | 0.3674 | 0.066 | 4 |
Li4Co7(OF7)2 (mp-849401) | 0.2786 | 0.066 | 4 |
Al2O3 (mp-759943) | 0.3695 | 0.035 | 2 |
Fe2O3 (mp-705547) | 0.1887 | 0.160 | 2 |
Al2O3 (mp-32570) | 0.3796 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.3368 | 0.225 | 2 |
Al2O3 (mp-32591) | 0.1688 | 0.057 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5871 | 0.067 | 5 |
Li4Ti3V3(SbO8)2 (mp-762067) | 0.6672 | 0.046 | 5 |
Li4Cr3Cu2Sb3O16 (mp-775356) | 0.6542 | 0.106 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.6576 | 0.101 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.5945 | 0.107 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Al Co O |
Final Energy/Atom-6.8478 eV |
Corrected Energy-302.0120 eV
-302.0120 eV = -273.9131 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 11.2440 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)