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Ce4CoIr

Alexandria ALEX

Alex-ID: agm005808773 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce4CoIr
Alex-ID
agm005808773
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
289.14
ų
Cell a
4.1307
Å
Cell b
6.5182
Å
Cell c
10.9359
Å
α angle
90.00
°
β angle
100.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CoIr
Ce
8.00 · 66.7%
Co
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-0.1947
eV/atom
Corrected total energy
-81.7770
eV
Raw total energy
-81.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.0146
Total magnetisation
2.4867
μB

Additional Information

Prototype ID

ABC4_1407_spg36

Decomposition

Ce7Ir3 CeCo Ce

Computed at

2023-07-28 03:50:52.815439

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: agm005808773).

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 agm005808773
data_agm005808773
_cell_length_a     4.13069
_cell_length_b     6.51815
_cell_length_c     10.93588
_cell_angle_alpha  90.00003
_cell_angle_beta   100.88622
_cell_angle_gamma  90.00000
_cell_volume       289.14379
_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 0.95059 0.12964 0.90119 1.00000
  Ce2 Ce 0.04941 0.62964 0.09881 1.00000
  Ce3 Ce 0.43359 0.74691 0.86719 1.00000
  Ce4 Ce 0.56641 0.24691 0.13281 1.00000
  Ce5 Ce 0.68150 0.67078 0.36300 1.00000
  Ce6 Ce 0.31850 0.17078 0.63700 1.00000
  Ce7 Ce 0.69246 0.09945 0.38491 1.00000
  Ce8 Ce 0.30754 0.59945 0.61509 1.00000
  Co1 Co 0.56087 0.89396 0.12175 1.00000
  Co2 Co 0.43913 0.39396 0.87825 1.00000
  Ir1 Ir 0.82305 0.89267 0.64611 1.00000
  Ir2 Ir 0.17695 0.39267 0.35389 1.00000
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