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Co4Ir3

Alexandria ALEX

Alex-ID: agm010171968 · Space group: P6_3/m (#176)

Basic Information

Formula
Co4Ir3
Alex-ID
agm010171968
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
176.93
ų
Cell a
6.9320
Å
Cell b
6.9320
Å
Cell c
4.2516
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Ir3
Co
8.00 · 57.1%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
0.0541
eV/atom
Corrected total energy
-109.3986
eV
Raw total energy
-109.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.3408
Total magnetisation
14.1036
μB

Additional Information

Prototype ID

A3B4_2099_spg2

Decomposition

Ir Co

Computed at

2024-03-04 08:50:09.417886

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: agm010171968).

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 agm010171968
data_agm010171968
_cell_length_a     6.93203
_cell_length_b     6.93203
_cell_length_c     4.25157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.93003
_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 0.38388 0.48389 0.25000 1.00000
  Co2 Co 0.61612 0.51611 0.75000 1.00000
  Co3 Co 0.66667 0.33333 0.25000 1.00000
  Co4 Co 0.48389 0.10001 0.75000 1.00000
  Co5 Co 0.10001 0.61612 0.25000 1.00000
  Co6 Co 0.89999 0.38388 0.75000 1.00000
  Co7 Co 0.51611 0.89999 0.25000 1.00000
  Co8 Co 0.33333 0.66667 0.75000 1.00000
  Ir1 Ir 0.20154 0.25260 0.75000 1.00000
  Ir2 Ir 0.79846 0.74740 0.25000 1.00000
  Ir3 Ir 0.25260 0.05105 0.25000 1.00000
  Ir4 Ir 0.05105 0.79846 0.75000 1.00000
  Ir5 Ir 0.94895 0.20154 0.25000 1.00000
  Ir6 Ir 0.74740 0.94895 0.75000 1.00000
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