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CdAg3Cl8

Alexandria ALEX

Alex-ID: agm087963972 · Space group: C2 (#5)

Basic Information

Formula
CdAg3Cl8
Alex-ID
agm087963972
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
344.08
ų
Cell a
6.7364
Å
Cell b
6.7364
Å
Cell c
8.1394
Å
α angle
84.08
°
β angle
95.92
°
γ angle
110.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg3Cl8
Cd
1.00 · 8.3%
Ag
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.8959
eV/atom
Corrected total energy
-30.2589
eV
Raw total energy
-30.2589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0658
eV
DOS at Fermi level
8.2750
Total magnetisation
1.0620
μB

Additional Information

Prototype ID

AB3C8_11_spg21

Decomposition

AgCl2 CdCl2

Computed at

2025-03-14 13:11:05

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: agm087963972).

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 agm087963972
data_agm087963972
_cell_length_a     6.73636
_cell_length_b     6.73636
_cell_length_c     8.13943
_cell_angle_alpha  84.08299
_cell_angle_beta   95.91701
_cell_angle_gamma  110.11311
_cell_volume       344.07692
_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 0.47971 0.47971 0.00000 1.00000
  Ag1 Ag 0.49763 0.00341 0.76150 1.00000
  Ag2 Ag 0.00341 0.49763 0.23850 1.00000
  Ag3 Ag 0.53421 0.53421 0.50000 1.00000
  Cl1 Cl 0.28023 0.23123 0.75863 1.00000
  Cl2 Cl 0.70707 0.77263 0.75961 1.00000
  Cl3 Cl 0.23123 0.28023 0.24137 1.00000
  Cl4 Cl 0.77263 0.70707 0.24039 1.00000
  Cl5 Cl 0.71658 0.26796 0.56671 1.00000
  Cl6 Cl 0.26796 0.71658 0.43329 1.00000
  Cl7 Cl 0.74232 0.26876 0.04803 1.00000
  Cl8 Cl 0.26876 0.74232 0.95197 1.00000
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