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Mg16Al12Ir

Alexandria ALEX

Alex-ID: agm005269796 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mg16Al12Ir
Alex-ID
agm005269796
Elements
3
Sites
29
Space group
R3m (#160)
Crystal system
trigonal
Volume
568.27
ų
Cell a
8.9753
Å
Cell b
8.9753
Å
Cell c
8.9753
Å
α angle
108.89
°
β angle
108.89
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg16Al12Ir
Mg
16.00 · 55.2%
Al
12.00 · 41.4%
Ir
1.00 · 3.4%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-81.0991
eV
Raw total energy
-81.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB12C16_1_spg8

Decomposition

Mg17Al12 Al9Ir2 Mg

Computed at

2023-05-12 11:38:04.266210

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: agm005269796).

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 agm005269796
data_agm005269796
_cell_length_a     8.97535
_cell_length_b     8.97535
_cell_length_c     8.97535
_cell_angle_alpha  108.88892
_cell_angle_beta   108.88892
_cell_angle_gamma  108.88892
_cell_volume       568.26798
_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 0.98490 0.98490 0.98490 1.00000
  Mg2 Mg 0.31888 0.72935 0.31888 1.00000
  Mg3 Mg 0.00125 0.64582 0.00125 1.00000
  Mg4 Mg 0.56465 0.31459 0.56465 1.00000
  Mg5 Mg 0.31459 0.56465 0.56465 1.00000
  Mg6 Mg 0.40982 0.01127 0.68077 1.00000
  Mg7 Mg 0.68077 0.40982 0.01127 1.00000
  Mg8 Mg 0.64582 0.00125 0.00125 1.00000
  Mg9 Mg 0.01127 0.68077 0.40982 1.00000
  Mg10 Mg 0.31888 0.31888 0.72935 1.00000
  Mg11 Mg 0.72935 0.31888 0.31888 1.00000
  Mg12 Mg 0.40982 0.68077 0.01127 1.00000
  Mg13 Mg 0.00125 0.00125 0.64582 1.00000
  Mg14 Mg 0.01127 0.40982 0.68077 1.00000
  Mg15 Mg 0.68077 0.01127 0.40982 1.00000
  Mg16 Mg 0.56465 0.56465 0.31459 1.00000
  Al1 Al 0.65426 0.84614 0.65426 1.00000
  Al2 Al 0.80993 0.20632 0.80993 1.00000
  Al3 Al 0.00446 0.36453 0.18391 1.00000
  Al4 Al 0.18391 0.00446 0.36453 1.00000
  Al5 Al 0.65426 0.65426 0.84614 1.00000
  Al6 Al 0.00446 0.18391 0.36453 1.00000
  Al7 Al 0.80993 0.80993 0.20632 1.00000
  Al8 Al 0.20632 0.80993 0.80993 1.00000
  Al9 Al 0.36453 0.18391 0.00446 1.00000
  Al10 Al 0.84614 0.65426 0.65426 1.00000
  Al11 Al 0.36453 0.00446 0.18391 1.00000
  Al12 Al 0.18391 0.36453 0.00446 1.00000
  Ir1 Ir 0.26546 0.26546 0.26546 1.00000
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