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MgAl4Ir

Alexandria ALEX

Alex-ID: agm005484668 · Space group: F-43m (#216)

Basic Information

Formula
MgAl4Ir
Alex-ID
agm005484668
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
96.33
ų
Cell a
5.1454
Å
Cell b
5.1454
Å
Cell c
5.1454
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl4Ir
Mg
1.00 · 16.7%
Al
4.00 · 66.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4729
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-25.4130
eV
Raw total energy
-25.4130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0181
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Al9Ir2 Al21Ir8 Mg

Computed at

2023-03-21 11:40:16.102597

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005484668).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005484668
data_agm005484668
_cell_length_a     5.14539
_cell_length_b     5.14539
_cell_length_c     5.14539
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       96.32502
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.87448 0.37517 0.37517 1.00000
  Al2 Al 0.37517 0.37517 0.87448 1.00000
  Al3 Al 0.37517 0.87448 0.37517 1.00000
  Al4 Al 0.37517 0.37517 0.37517 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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