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Cd(AgCl2)4

Alexandria ALEX

Alex-ID: agm006065482 · Space group: C2/m (#12)

Basic Information

Formula
Cd(AgCl2)4
Alex-ID
agm006065482
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.23
ų
Cell a
7.4954
Å
Cell b
8.1223
Å
Cell c
7.9615
Å
α angle
97.57
°
β angle
117.92
°
γ angle
117.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(AgCl2)4
Cd
1.00 · 7.7%
Ag
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.8721
eV/atom
Corrected total energy
-33.6970
eV
Raw total energy
-33.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.0117
Total magnetisation
1.8757
μB

Additional Information

Prototype ID

AB4C8_190_spg12

Decomposition

AgCl2 Ag3Cl4 CdCl2

Computed at

2023-08-30 08:37:53.041634

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: agm006065482).

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 agm006065482
data_agm006065482
_cell_length_a     7.49544
_cell_length_b     8.12232
_cell_length_c     7.96148
_cell_angle_alpha  97.57044
_cell_angle_beta   117.91701
_cell_angle_gamma  117.17457
_cell_volume       342.22575
_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 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 1.00000 0.00000 1.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.46738 0.71736 0.22132 1.00000
  Cl2 Cl 0.53262 0.28264 0.77868 1.00000
  Cl3 Cl 0.50480 0.24300 0.24722 1.00000
  Cl4 Cl 0.01199 0.28683 0.73606 1.00000
  Cl5 Cl 0.49520 0.75700 0.75278 1.00000
  Cl6 Cl 0.01729 0.76425 0.75834 1.00000
  Cl7 Cl 0.98271 0.23575 0.24166 1.00000
  Cl8 Cl 0.98801 0.71317 0.26394 1.00000
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