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Ce6CoIr2I3

Alexandria ALEX

Alex-ID: agm034846722 · Space group: C2/m (#12)

Basic Information

Formula
Ce6CoIr2I3
Alex-ID
agm034846722
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.18
ų
Cell a
10.1328
Å
Cell b
10.1328
Å
Cell c
9.2739
Å
α angle
68.09
°
β angle
111.91
°
γ angle
156.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6CoIr2I3
Ce
6.00 · 50.0%
Co
1.00 · 8.3%
Ir
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.7986
eV/atom
Corrected total energy
-74.6831
eV
Raw total energy
-74.6831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
33.1389
Total magnetisation
5.2843
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ce2IrI Ce3IrI3 CeCo Ce

Computed at

2025-02-04 12:57:46

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: agm034846722).

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 agm034846722
data_agm034846722
_cell_length_a     10.13278
_cell_length_b     10.13278
_cell_length_c     9.27388
_cell_angle_alpha  68.09204
_cell_angle_beta   111.90796
_cell_angle_gamma  156.48899
_cell_volume       351.18088
_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
  Ce1 Ce 0.64696 0.35304 0.61280 1.00000
  Ce2 Ce 0.31960 0.68040 0.95209 1.00000
  Ce3 Ce 0.35304 0.64696 0.38720 1.00000
  Ce4 Ce 0.98797 0.01203 0.29498 1.00000
  Ce5 Ce 0.01203 0.98797 0.70502 1.00000
  Ce6 Ce 0.68040 0.31960 0.04791 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.16494 0.83506 0.83054 1.00000
  Ir2 Ir 0.83506 0.16494 0.16946 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.16775 0.83225 0.33432 1.00000
  I3 I 0.83225 0.16775 0.66568 1.00000
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