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CeCdCl5

Alexandria ALEX

Alex-ID: agm005754577 · Space group: C2/c (#15)

Basic Information

Formula
CeCdCl5
Alex-ID
agm005754577
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
499.75
ų
Cell a
7.3762
Å
Cell b
7.3762
Å
Cell c
10.4847
Å
α angle
108.38
°
β angle
109.32
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCdCl5
Ce
2.00 · 14.3%
Cd
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-2.1009
eV/atom
Corrected total energy
-55.6656
eV
Raw total energy
-55.6656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.4763
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC5_731_spg15

Decomposition

CdCl2 CeCl3

Computed at

2023-07-13 23:27:31.565226

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: agm005754577).

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 agm005754577
data_agm005754577
_cell_length_a     7.37624
_cell_length_b     7.37624
_cell_length_c     10.48473
_cell_angle_alpha  108.38058
_cell_angle_beta   109.31746
_cell_angle_gamma  94.67937
_cell_volume       499.75463
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.60430 0.85430 0.25000 1.00000
  Cd2 Cd 0.39570 0.14570 0.75000 1.00000
  Cl1 Cl 0.23800 0.82142 0.16566 1.00000
  Cl2 Cl 0.21927 0.84562 0.52966 1.00000
  Cl3 Cl 0.34423 0.42765 0.66566 1.00000
  Cl4 Cl 0.06659 0.31659 0.25000 1.00000
  Cl5 Cl 0.31596 0.18961 0.97034 1.00000
  Cl6 Cl 0.68404 0.81039 0.02966 1.00000
  Cl7 Cl 0.93341 0.68341 0.75000 1.00000
  Cl8 Cl 0.65577 0.57235 0.33434 1.00000
  Cl9 Cl 0.78073 0.15438 0.47034 1.00000
  Cl10 Cl 0.76200 0.17858 0.83434 1.00000
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