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Co2Ir13

Alexandria ALEX

Alex-ID: agm007765367 · Space group: P-1 (#2)

Basic Information

Formula
Co2Ir13
Alex-ID
agm007765367
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.76
ų
Cell a
4.6991
Å
Cell b
6.0768
Å
Cell c
8.1196
Å
α angle
72.53
°
β angle
73.42
°
γ angle
82.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ir13
Co
2.00 · 13.3%
Ir
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
0.0146
eV/atom
Corrected total energy
-129.2217
eV
Raw total energy
-129.2217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
15.7234
Total magnetisation
2.8633
μB

Additional Information

Prototype ID

A2B13_177_spg12

Decomposition

Ir Co

Computed at

2024-03-04 07:55:06.966080

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: agm007765367).

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 agm007765367
data_agm007765367
_cell_length_a     4.69909
_cell_length_b     6.07676
_cell_length_c     8.11957
_cell_angle_alpha  72.53062
_cell_angle_beta   73.42252
_cell_angle_gamma  82.74322
_cell_volume       211.76008
_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 0.13043 0.80179 0.46724 1.00000
  Co2 Co 0.86957 0.19821 0.53276 1.00000
  Ir1 Ir 0.26744 0.60084 0.93254 1.00000
  Ir2 Ir 0.73256 0.39916 0.06746 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Ir4 Ir 0.66575 0.99971 0.33808 1.00000
  Ir5 Ir 0.33425 0.00029 0.66192 1.00000
  Ir6 Ir 0.93254 0.59969 0.27041 1.00000
  Ir7 Ir 0.06746 0.40031 0.72959 1.00000
  Ir8 Ir 0.60164 0.60117 0.59686 1.00000
  Ir9 Ir 0.39836 0.39883 0.40314 1.00000
  Ir10 Ir 0.46393 0.79773 0.13667 1.00000
  Ir11 Ir 0.53607 0.20227 0.86333 1.00000
  Ir12 Ir 0.19641 0.19548 0.20568 1.00000
  Ir13 Ir 0.80359 0.80452 0.79432 1.00000
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