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Cd2CoCl6

Alexandria ALEX

Alex-ID: agm005759271 · Space group: C2/c (#15)

Basic Information

Formula
Cd2CoCl6
Alex-ID
agm005759271
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
611.69
ų
Cell a
6.6224
Å
Cell b
10.1193
Å
Cell c
10.1193
Å
α angle
91.26
°
β angle
72.45
°
γ angle
72.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2CoCl6
Cd
4.00 · 22.2%
Co
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.2667
eV/atom
Corrected total energy
-55.7890
eV
Raw total energy
-55.7890
eV

Electronic Structure

Indirect band gap
0.8586
eV
Direct band gap
0.8802
eV
DOS at Fermi level
-0.3277
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

CoCl2 CdCl2

Computed at

2023-07-06 18:05:26.238028

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: agm005759271).

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 agm005759271
data_agm005759271
_cell_length_a     6.62244
_cell_length_b     10.11932
_cell_length_c     10.11932
_cell_angle_alpha  91.26081
_cell_angle_beta   72.44806
_cell_angle_gamma  72.44805
_cell_volume       611.69239
_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
  Cd1 Cd 0.08599 0.64516 0.81471 1.00000
  Cd2 Cd 0.41401 0.18529 0.35484 1.00000
  Cd3 Cd 0.91401 0.35484 0.18529 1.00000
  Cd4 Cd 0.58599 0.81471 0.64516 1.00000
  Co1 Co 0.25000 0.21857 0.78143 1.00000
  Co2 Co 0.75000 0.78143 0.21857 1.00000
  Cl1 Cl 0.23885 0.77991 0.62402 1.00000
  Cl2 Cl 0.26115 0.37598 0.22009 1.00000
  Cl3 Cl 0.76115 0.22009 0.37598 1.00000
  Cl4 Cl 0.73885 0.62402 0.77991 1.00000
  Cl5 Cl 0.86024 0.80094 0.40644 1.00000
  Cl6 Cl 0.63976 0.59356 0.19906 1.00000
  Cl7 Cl 0.13976 0.19906 0.59356 1.00000
  Cl8 Cl 0.36024 0.40644 0.80094 1.00000
  Cl9 Cl 0.05431 0.77617 0.03803 1.00000
  Cl10 Cl 0.44569 0.96197 0.22383 1.00000
  Cl11 Cl 0.94569 0.22383 0.96197 1.00000
  Cl12 Cl 0.55431 0.03803 0.77617 1.00000
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