Final Magnetic Moment0.007 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 / Atom0.886 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.913 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. |
Density1.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg17Al12 + MgAl2 |
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 MauguinF43m [216] |
HallF 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 207.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 249.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 124.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 293.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 117.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 234.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 176.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 176.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 215.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 41.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 71.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 287.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 41.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 71.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 332.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 332.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 176.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 215.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 332.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 176.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 290.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 207.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 234.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 287.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 207.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 41.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 58.7 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 71.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 293.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 287.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 287.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 287.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 207.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 332.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 207.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 124.6 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 117.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 293.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 290.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 287.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 176.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 83.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 166.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-15 | 27 | 27 | 0 | 0 | 0 |
27 | -15 | 27 | 0 | 0 | 0 |
27 | 27 | -15 | 0 | 0 | 0 |
0 | 0 | 0 | -32 | 0 | 0 |
0 | 0 | 0 | 0 | -32 | 0 |
0 | 0 | 0 | 0 | 0 | -32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-7.3 | 16.5 | 16.5 | 0 | 0 | 0 |
16.5 | -7.3 | 16.5 | 0 | 0 | 0 |
16.5 | 16.5 | -7.3 | 0 | 0 | 0 |
0 | 0 | 0 | -31.7 | 0 | 0 |
0 | 0 | 0 | 0 | -31.7 | 0 |
0 | 0 | 0 | 0 | 0 | -31.7 |
Shear Modulus GV-27 GPa |
Bulk Modulus KV13 GPa |
Shear Modulus GR-26 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH-27 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio3.82 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
TcC (mp-1009848) | 0.0000 | 0.557 | 2 |
PdC (mp-1009538) | 0.0000 | 1.213 | 2 |
CaSe (mp-1008223) | 0.0000 | 0.258 | 2 |
AgN (mp-1009766) | 0.0000 | 1.538 | 2 |
MgGa (mp-1094654) | 0.0000 | 0.685 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 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-1.7849 eV |
Corrected Energy-3.5698 eV
Uncorrected energy = -3.5698 eV
Corrected energy = -3.5698 eV
|
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)