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Ce4CdRe

Alexandria ALEX

Alex-ID: agm005804679 · Space group: C2/c (#15)

Basic Information

Formula
Ce4CdRe
Alex-ID
agm005804679
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
305.66
ų
Cell a
5.9372
Å
Cell b
7.5531
Å
Cell c
7.5531
Å
α angle
109.51
°
β angle
99.59
°
γ angle
99.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CdRe
Ce
8.00 · 66.7%
Cd
2.00 · 16.7%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.0405
eV/atom
Corrected total energy
-74.7009
eV
Raw total energy
-74.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
25.6192
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ce2Cd3 Ce CeRe2

Computed at

2023-07-27 21:38:57.752030

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: agm005804679).

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 agm005804679
data_agm005804679
_cell_length_a     5.93716
_cell_length_b     7.55314
_cell_length_c     7.55314
_cell_angle_alpha  109.51420
_cell_angle_beta   99.59121
_cell_angle_gamma  99.59126
_cell_volume       305.65991
_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 0.85237 0.62908 0.83397 1.00000
  Ce2 Ce 0.07369 0.93518 0.31128 1.00000
  Ce3 Ce 0.64763 0.16603 0.37092 1.00000
  Ce4 Ce 0.42631 0.68872 0.06483 1.00000
  Ce5 Ce 0.57369 0.31128 0.93517 1.00000
  Ce6 Ce 0.35237 0.83397 0.62908 1.00000
  Ce7 Ce 0.92631 0.06482 0.68872 1.00000
  Ce8 Ce 0.14763 0.37092 0.16603 1.00000
  Cd1 Cd 0.75000 0.60447 0.39553 1.00000
  Cd2 Cd 0.25000 0.39553 0.60447 1.00000
  Re1 Re 0.25000 0.00358 0.99642 1.00000
  Re2 Re 0.75000 0.99642 0.00358 1.00000
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