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CdAg2Cl5

Alexandria ALEX

Alex-ID: agm003473151 · Space group: Cmcm (#63)

Basic Information

Formula
CdAg2Cl5
Alex-ID
agm003473151
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
445.57
ų
Cell a
5.1872
Å
Cell b
7.2212
Å
Cell c
12.7457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg2Cl5
Cd
2.00 · 12.5%
Ag
4.00 · 25.0%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.9997
eV/atom
Corrected total energy
-41.7855
eV
Raw total energy
-41.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_34_spg63

Decomposition

AgCl2 Ag3Cl4 CdCl2

Computed at

2022-02-20 11:34:58.312667

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: agm003473151).

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 agm003473151
data_agm003473151
_cell_length_a     5.18720
_cell_length_b     7.22120
_cell_length_c     12.74571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.04893
_cell_volume       445.56987
_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 0.78495 0.56990 0.75000 1.00000
  Cd2 Cd 0.21505 0.43010 0.25000 1.00000
  Ag1 Ag 0.85602 0.71204 0.43535 1.00000
  Ag2 Ag 0.85602 0.71204 0.06465 1.00000
  Ag3 Ag 0.14398 0.28796 0.56465 1.00000
  Ag4 Ag 0.14398 0.28796 0.93535 1.00000
  Cl1 Cl 0.92736 0.85473 0.88431 1.00000
  Cl2 Cl 0.92736 0.85473 0.61569 1.00000
  Cl3 Cl 0.33739 0.67479 0.41878 1.00000
  Cl4 Cl 0.33739 0.67479 0.08122 1.00000
  Cl5 Cl 0.78674 0.57349 0.25000 1.00000
  Cl6 Cl 0.21326 0.42651 0.75000 1.00000
  Cl7 Cl 0.66261 0.32521 0.58122 1.00000
  Cl8 Cl 0.66261 0.32521 0.91878 1.00000
  Cl9 Cl 0.07264 0.14527 0.11569 1.00000
  Cl10 Cl 0.07264 0.14527 0.38431 1.00000
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