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Ce4CoIrI2

Alexandria ALEX

Alex-ID: agm046901018 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ce4CoIrI2
Alex-ID
agm046901018
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
231.28
ų
Cell a
7.1024
Å
Cell b
4.0953
Å
Cell c
8.2979
Å
α angle
90.00
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CoIrI2
Ce
4.00 · 50.0%
Co
1.00 · 12.5%
Ir
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.7352
eV/atom
Corrected total energy
-48.7023
eV
Raw total energy
-48.7023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.8127
Total magnetisation
3.4721
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

Ce2IrI Ce3IrI3 CeCo Ce

Computed at

2025-03-01 01:04:10

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: agm046901018).

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 agm046901018
data_agm046901018
_cell_length_a     7.10242
_cell_length_b     4.09532
_cell_length_c     8.29786
_cell_angle_alpha  90.00000
_cell_angle_beta   106.61269
_cell_angle_gamma  90.00000
_cell_volume       231.28254
_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 0.26387 0.50000 0.31602 1.00000
  Ce2 Ce 0.73613 0.50000 0.68398 1.00000
  Ce3 Ce 0.21806 0.00000 0.68021 1.00000
  Ce4 Ce 0.78194 0.00000 0.31979 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
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