Final Magnetic Moment3.450 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-2.342 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O3 + Al2O3 |
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 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 287.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 163.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 200.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 100.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 141.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 141.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 244.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 141.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 200.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 100.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 141.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 287.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 100.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 172.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 172.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 57.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 115.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 200.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 115.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 287.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 57.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.6 |
C (mp-66) | <1 0 0> | <0 1 1> | 152.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 287.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 172.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 141.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 163.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 287.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 230.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 287.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 230.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 200.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 172.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 172.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 287.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 172.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 57.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 152.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 287.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 230.1 |
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 |
---|---|---|---|
Al5(FeO4)3 (mvc-11983) | 0.1652 | 0.087 | 3 |
Al5(CoO4)3 (mvc-14994) | 0.1605 | 0.082 | 3 |
Li10Mn23O48 (mp-705903) | 0.2406 | 0.066 | 3 |
MgAl6O10 (mp-532405) | 0.2374 | 0.040 | 3 |
Al24Zn3O40 (mp-531864) | 0.2207 | 0.054 | 3 |
Li4Fe7(OF7)2 (mp-764476) | 0.2891 | 0.068 | 4 |
Li4Co7O3F13 (mp-764264) | 0.3237 | 0.084 | 4 |
Li4Ni7(OF7)2 (mp-859156) | 0.2966 | 0.066 | 4 |
Li4V7O9F7 (mp-868136) | 0.3340 | 0.096 | 4 |
Li4Co7(OF7)2 (mp-849401) | 0.2591 | 0.066 | 4 |
Al2O3 (mp-759943) | 0.3349 | 0.035 | 2 |
Fe2O3 (mp-705547) | 0.1747 | 0.160 | 2 |
Fe43O64 (mp-705779) | 0.3202 | 0.116 | 2 |
Fe2O3 (mp-705773) | 0.2814 | 0.225 | 2 |
Al2O3 (mp-32591) | 0.2112 | 0.057 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5773 | 0.067 | 5 |
Li4Cr3Cu2Sb3O16 (mp-775356) | 0.6366 | 0.106 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.6274 | 0.101 | 5 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.6561 | 0.086 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.5742 | 0.107 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv O |
Final Energy/Atom-6.4408 eV |
Corrected Energy-274.4877 eV
-274.4877 eV = -257.6328 eV (uncorrected energy) - 16.8550 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)