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Ce4Co2Re

Alexandria ALEX

Alex-ID: agm095964304 · Space group: P2/m (#10)

Basic Information

Formula
Ce4Co2Re
Alex-ID
agm095964304
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.63
ų
Cell a
5.8135
Å
Cell b
4.2661
Å
Cell c
6.6790
Å
α angle
90.00
°
β angle
90.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Co2Re
Ce
4.00 · 57.1%
Co
2.00 · 28.6%
Re
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-50.3949
eV
Raw total energy
-50.3949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
12.6583
Total magnetisation
0.7481
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

CeCo Ce CeRe2

Computed at

2025-04-10 17:00:40

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: agm095964304).

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 agm095964304
data_agm095964304
_cell_length_a     5.81351
_cell_length_b     4.26613
_cell_length_c     6.67895
_cell_angle_alpha  90.00000
_cell_angle_beta   90.72527
_cell_angle_gamma  90.00000
_cell_volume       165.63265
_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 0.74785 0.50000 0.82798 1.00000
  Ce2 Ce 0.73087 0.00000 0.33746 1.00000
  Ce3 Ce 0.26913 0.00000 0.66254 1.00000
  Ce4 Ce 0.25215 0.50000 0.17202 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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