Navigation

HEAS Data Platform · Materials Science Database

Al4CoIr3

Alexandria ALEX

Alex-ID: agm040346995 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Al4CoIr3
Alex-ID
agm040346995
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
106.32
ų
Cell a
7.3129
Å
Cell b
7.3129
Å
Cell c
7.3129
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CoIr3
Al
4.00 · 50.0%
Co
1.00 · 12.5%
Ir
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.8562
eV/atom
Corrected total energy
-55.5382
eV
Raw total energy
-55.5382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1759
eV
DOS at Fermi level
2.3243
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Al3CoIr2 Al6CoIr5

Computed at

2024-11-03 07:45:27.104268

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: agm040346995).

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 agm040346995
data_agm040346995
_cell_length_a     7.31294
_cell_length_b     7.31294
_cell_length_c     7.31294
_cell_angle_alpha  33.53592
_cell_angle_beta   33.53592
_cell_angle_gamma  33.53592
_cell_volume       106.31735
_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 0.37292 0.37292 0.37292 1.00000
  Al2 Al 0.87761 0.87761 0.87761 1.00000
  Al3 Al 0.12239 0.12239 0.12239 1.00000
  Al4 Al 0.62708 0.62708 0.62708 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.74922 0.74922 0.74922 1.00000
  Ir3 Ir 0.25078 0.25078 0.25078 1.00000
Get direct link