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 / Atom0.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgAl2 + Mg17Al12 |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 71.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 77.3 |
C (mp-48) | <1 0 1> | <1 1 0> | 77.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 166.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 104.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 205.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 221.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 102.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 77.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 104.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 118.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 185.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 150.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 134.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 236.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 348.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 128.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 133.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 242.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 283.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 269.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 340.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 232.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 252.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 221.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 219.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 134.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 185.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 206.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 158.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 134.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 236.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 134.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 118.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 178.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 148.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 245.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 151.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 25 | 34 | 0 | 0 | 0 |
25 | 83 | 34 | 0 | 0 | 0 |
34 | 34 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.5 | -2.8 | -3.8 | 0 | 0 | 0 |
-2.8 | 14.5 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 12.1 | 0 | 0 | 0 |
0 | 0 | 0 | 46.2 | 0 | 0 |
0 | 0 | 0 | 0 | 46.2 | 0 |
0 | 0 | 0 | 0 | 0 | 34.5 |
Shear Modulus GV26 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2684 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2185 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4134 | 0.193 | 4 |
Pm3I (mp-976867) | 0.0047 | 0.351 | 2 |
LiRh (mp-600561) | 0.0019 | 0.000 | 2 |
Mg5Sb (mp-1094564) | 0.0019 | 0.116 | 2 |
Re3W (mp-974408) | 0.0059 | 0.130 | 2 |
Li2Mg (mp-1094576) | 0.0052 | 0.014 | 2 |
In (mp-973111) | 0.0019 | 0.048 | 1 |
He (mp-23156) | 0.0006 | 0.002 | 1 |
N2 (mp-12103) | 0.0007 | 0.000 | 1 |
Ag (mp-10597) | 0.0037 | 0.008 | 1 |
H2 (mp-23907) | 0.0020 | 0.000 | 1 |
Explore more synthesis descriptions for materials of composition MgAl.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al |
Final Energy/Atom-2.6344 eV |
Corrected Energy-5.2688 eV
-5.2688 eV = -5.2688 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)