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HEAS Data Platform · Materials Science Database

Co4Ir5

Alexandria ALEX

Alex-ID: agm009208076 · Space group: C2/m (#12)

Basic Information

Formula
Co4Ir5
Alex-ID
agm009208076
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.01
ų
Cell a
3.7666
Å
Cell b
5.8972
Å
Cell c
5.9062
Å
α angle
107.37
°
β angle
108.60
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ir5
Co
4.00 · 44.4%
Ir
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
0.0632
eV/atom
Corrected total energy
-72.2316
eV
Raw total energy
-72.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
12.1736
Total magnetisation
6.6529
μB

Additional Information

Prototype ID

A4B5_725_spg2

Decomposition

Ir Co

Computed at

2024-03-20 16:19:08

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: agm009208076).

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 agm009208076
data_agm009208076
_cell_length_a     3.76664
_cell_length_b     5.89718
_cell_length_c     5.90616
_cell_angle_alpha  107.37058
_cell_angle_beta   108.59785
_cell_angle_gamma  89.98244
_cell_volume       118.01449
_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
  Co1 Co 0.55289 0.33741 0.10592 1.00000
  Co2 Co 0.44711 0.66259 0.89408 1.00000
  Co3 Co 0.89492 0.34383 0.79011 1.00000
  Co4 Co 0.10508 0.65617 0.20989 1.00000
  Ir1 Ir 0.66448 0.99169 0.32874 1.00000
  Ir2 Ir 0.33552 0.00831 0.67126 1.00000
  Ir3 Ir 0.77653 0.66241 0.55311 1.00000
  Ir4 Ir 0.22347 0.33759 0.44689 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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