Final Magnetic Moment0.027 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-0.018 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Al + Mg17Al12 + La3Al11 |
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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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 1 1> | <1 0 0> | 112.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 194.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 194.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 224.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 158.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 158.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 194.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 224.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 224.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 112.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 224.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 224.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 224.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 112.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 112.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 112.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 158.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 194.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 112.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 158.6 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 158.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 112.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 158.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 112.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 224.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 224.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 158.6 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 194.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb(Mg4Al3)4 (mp-865880) | 0.2130 | 0.054 | 3 |
Tm(Mg4Al3)4 (mp-972093) | 0.2378 | 0.062 | 3 |
Nd(Mg4Al3)4 (mp-975395) | 0.0855 | 0.065 | 3 |
Y(Mg4Al3)4 (mp-971834) | 0.1867 | 0.064 | 3 |
Sm(Mg4Al3)4 (mp-972591) | 0.1339 | 0.067 | 3 |
Dy5Mg24 (mp-672670) | 0.1649 | 0.020 | 2 |
Tm5Mg24 (mp-1993) | 0.2257 | 0.001 | 2 |
Re24Mo5 (mp-12662) | 0.2238 | 0.000 | 2 |
Sc5Re24 (mp-11558) | 0.2393 | 0.000 | 2 |
Ti5Re24 (mp-518) | 0.1860 | 0.000 | 2 |
Mn (mp-35) | 0.2839 | 0.000 | 1 |
Hg (mp-864900) | 0.4459 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Mg_pv Al |
Final Energy/Atom-2.6206 eV |
Corrected Energy-75.9969 eV
-75.9969 eV = -75.9969 eV (uncorrected energy)
|
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)