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Ce5(CoRe)2

Alexandria ALEX

Alex-ID: agm009305097 · Space group: Cmce (#64)

Basic Information

Formula
Ce5(CoRe)2
Alex-ID
agm009305097
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
385.83
ų
Cell a
7.9437
Å
Cell b
7.9437
Å
Cell c
7.4168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(CoRe)2
Ce
10.00 · 55.6%
Co
4.00 · 22.2%
Re
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
0.0562
eV/atom
Corrected total energy
-136.6148
eV
Raw total energy
-136.6148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
20.9327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_267_spg64

Decomposition

CeCo Ce CeRe2

Computed at

2024-05-28 19:02:52.599045

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: agm009305097).

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 agm009305097
data_agm009305097
_cell_length_a     7.94371
_cell_length_b     7.94371
_cell_length_c     7.41676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.47341
_cell_volume       385.82758
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.68714 0.97220 0.66336 1.00000
  Ce4 Ce 0.02780 0.31286 0.33664 1.00000
  Ce5 Ce 0.52780 0.81286 0.16336 1.00000
  Ce6 Ce 0.18714 0.47220 0.83664 1.00000
  Ce7 Ce 0.31286 0.02780 0.33664 1.00000
  Ce8 Ce 0.97220 0.68714 0.66336 1.00000
  Ce9 Ce 0.47220 0.18714 0.83664 1.00000
  Ce10 Ce 0.81286 0.52780 0.16336 1.00000
  Co1 Co 0.26782 0.73218 0.50000 1.00000
  Co2 Co 0.76782 0.23218 0.00000 1.00000
  Co3 Co 0.73218 0.26782 0.50000 1.00000
  Co4 Co 0.23218 0.76782 0.00000 1.00000
  Re1 Re 0.63529 0.63529 0.86405 1.00000
  Re2 Re 0.36471 0.36471 0.13595 1.00000
  Re3 Re 0.86471 0.86471 0.36405 1.00000
  Re4 Re 0.13529 0.13529 0.63595 1.00000
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