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Al4Co3Ir

Alexandria ALEX

Alex-ID: agm046834412 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Co3Ir
Alex-ID
agm046834412
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.79
ų
Cell a
6.4893
Å
Cell b
6.4893
Å
Cell c
6.4893
Å
α angle
143.13
°
β angle
143.13
°
γ angle
53.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Co3Ir
Al
4.00 · 50.0%
Co
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.6799
eV/atom
Corrected total energy
-50.6536
eV
Raw total energy
-50.6536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
3.2023
Total magnetisation
0.1920
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Al2CoIr AlCo

Computed at

2024-11-14 01:07:57.604574

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: agm046834412).

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 agm046834412
data_agm046834412
_cell_length_a     6.48930
_cell_length_b     6.48930
_cell_length_c     6.48930
_cell_angle_alpha  143.12608
_cell_angle_beta   143.12608
_cell_angle_gamma  53.13613
_cell_volume       97.78653
_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
  Al1 Al 0.12959 0.62959 0.50000 1.00000
  Al2 Al 0.87041 0.37041 0.50000 1.00000
  Al3 Al 0.37041 0.87041 0.50000 1.00000
  Al4 Al 0.62959 0.12959 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.24982 0.24982 0.00000 1.00000
  Co3 Co 0.75018 0.75018 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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