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Co3Ir12Ru

Alexandria ALEX

Alex-ID: agm005877779 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Co3Ir12Ru
Alex-ID
agm005877779
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
221.91
ų
Cell a
3.8120
Å
Cell b
3.8120
Å
Cell c
15.2716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ir12Ru
Co
3.00 · 18.8%
Ir
12.00 · 75.0%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-136.6716
eV
Raw total energy
-136.6716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3489
Total magnetisation
1.0392
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Ir7Ru Co Ir

Computed at

2023-07-19 14:51:17.856534

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: agm005877779).

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 agm005877779
data_agm005877779
_cell_length_a     3.81198
_cell_length_b     3.81198
_cell_length_c     15.27161
_cell_angle_alpha  90.00185
_cell_angle_beta   89.99783
_cell_angle_gamma  90.00000
_cell_volume       221.91492
_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 0.00000 0.99998 0.25461 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 1.00000 0.00002 0.74539 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.49999 0.50000 0.25099 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.50001 0.50000 0.74901 1.00000
  Ir5 Ir 0.49999 0.00001 0.12644 1.00000
  Ir6 Ir 0.49999 0.00001 0.37587 1.00000
  Ir7 Ir 0.50001 0.99999 0.62413 1.00000
  Ir8 Ir 0.50001 0.99999 0.87356 1.00000
  Ir9 Ir 0.99998 0.50002 0.12644 1.00000
  Ir10 Ir 0.99999 0.50001 0.37587 1.00000
  Ir11 Ir 0.00001 0.50000 0.62413 1.00000
  Ir12 Ir 0.00002 0.49998 0.87356 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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