material

Mg13Al14

ID:

mp-12766

DOI:

10.17188/1189175


Tags: Aluminium magnesium (14/13) - gamma

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
0.062 eV

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

Energy Above Hull / Atom
0.079 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
2.17 g/cm3

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

Decomposes To
Mg23Al30 + Mg17Al12
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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 208.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 104.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 180.1
TePb (mp-19717) <1 0 0> <1 0 0> 208.0
Ag (mp-124) <1 1 0> <1 1 0> 147.1
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 147.1
Al (mp-134) <1 1 0> <1 0 0> 208.0
LaF3 (mp-905) <0 0 1> <1 1 1> 180.1
InP (mp-20351) <1 1 1> <1 1 1> 180.1
Ni (mp-23) <1 0 0> <1 0 0> 208.0
InP (mp-20351) <1 1 0> <1 1 0> 147.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 208.0
Au (mp-81) <1 1 0> <1 1 0> 147.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 180.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 104.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 147.1
Cu (mp-30) <1 1 0> <1 1 0> 147.1
Cu (mp-30) <1 0 0> <1 0 0> 104.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 180.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 53 53 0 0 0
53 41 53 0 0 0
53 53 41 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)
-51.1 28.9 28.9 0 0 0
28.9 -51.1 28.9 0 0 0
28.9 28.9 -51.1 0 0 0
0 0 0 31.6 0 0
0 0 0 0 31.6 0
0 0 0 0 0 31.6
Shear Modulus GV
16 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
-22 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
-8.71
Poisson's Ratio
0.53

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlCr2 (mp-1699) 0.5697 0.000 2
Al3Os2 (mp-16521) 0.5959 0.016 2
HfAu (mp-1007755) 0.6442 0.000 2
Tl7Sb2 (mp-621624) 0.4391 0.000 2
U2Mo (mp-30789) 0.5949 0.083 2
TbCoSn (mp-646450) 0.6025 0.000 3
DyCoSn (mp-22228) 0.6065 0.000 3
Na5LiN2 (mp-568700) 0.6132 0.477 3
LiFeAs (mp-1008927) 0.6128 0.296 3
LiFeP (mp-1008925) 0.4874 0.316 3
Rb (mp-656615) 0.6849 0.009 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
-2.6490 eV
Corrected Energy
-71.5221 eV
-71.5221 eV = -71.5221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150647

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)