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Co2As2Ir

Alexandria ALEX

Alex-ID: agm002969332 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Co2As2Ir
Alex-ID
agm002969332
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
132.79
ų
Cell a
6.7229
Å
Cell b
6.7229
Å
Cell c
2.9381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2As2Ir
As
4.00 · 40.0%
Ir
2.00 · 20.0%
Co
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3470
eV/atom
Formation energy
0.0596
eV/atom
Corrected total energy
-64.2188
eV
Raw total energy
-64.2188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4448
Total magnetisation
1.4303
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

As2Ir Co

Computed at

2017-11-04 12:45:58

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: agm002969332).

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 agm002969332
data_agm002969332
_cell_length_a     6.72289
_cell_length_b     6.72289
_cell_length_c     2.93807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.79253
_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
  As1 As 0.34418 0.84418 0.00000 1.00000
  As2 As 0.84418 0.65582 0.00000 1.00000
  As3 As 0.65582 0.15582 0.00000 1.00000
  As4 As 0.15582 0.34418 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.13559 0.63559 0.50000 1.00000
  Co2 Co 0.63559 0.86441 0.50000 1.00000
  Co3 Co 0.86441 0.36441 0.50000 1.00000
  Co4 Co 0.36441 0.13559 0.50000 1.00000
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