material

Mg17Al12

ID:

mp-2151

DOI:

10.17188/1196962


Tags: Magnesium aluminium (17/12) - gamma Magnesium aluminide (0.59/0.41) Aluminium magnesium (12/17)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.020 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
2.09 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <1 1 1> 0.002 192.3
Ni (mp-23) <1 1 0> <1 1 0> 0.002 157.0
Ni (mp-23) <1 0 0> <1 0 0> 0.002 111.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 192.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.022 111.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.024 111.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.030 111.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.031 222.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.035 157.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.041 222.0
Ag (mp-124) <1 0 0> <1 0 0> 0.070 222.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.078 111.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.208 192.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.212 157.0
TiO2 (mp-390) <1 0 1> <1 1 0> 0.220 157.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.220 222.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.223 111.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.240 192.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.245 157.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.276 111.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.320 222.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.373 111.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.403 222.0
GaTe (mp-542812) <1 0 0> <1 0 0> 0.431 222.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.490 157.0
Cu (mp-30) <1 0 0> <1 1 0> 0.630 157.0
Cu (mp-30) <1 1 0> <1 0 0> 0.702 111.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.704 192.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.718 157.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.757 111.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
92 28 28 0 0 0
28 92 28 0 0 0
28 28 92 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
12.6 -3 -3 0 0 0
-3 12.6 -3 0 0 0
-3 -3 12.6 0 0 0
0 0 0 51.3 0 0
0 0 0 0 51.3 0
0 0 0 0 0 51.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Al
Final Energy/Atom
-2.5054 eV
Corrected Energy
-72.6576 eV
-72.6576 eV = -72.6576 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 158247
  • 608398
  • 163478
  • 23607

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)