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Cu3AgCl8

Alexandria ALEX

Alex-ID: agm006006576 · Space group: Cm (#8)

Basic Information

Formula
Cu3AgCl8
Alex-ID
agm006006576
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.58
ų
Cell a
4.1964
Å
Cell b
7.7840
Å
Cell c
10.3845
Å
α angle
116.19
°
β angle
101.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3AgCl8
Cu
3.00 · 25.0%
Ag
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.7592
eV/atom
Corrected total energy
-34.4728
eV
Raw total energy
-34.4728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
8.8855
Total magnetisation
0.1167
μB

Additional Information

Prototype ID

AB3C8_306_spg8

Decomposition

Cu(AgCl3)2 CuCl2

Computed at

2023-09-08 01:11:51.064041

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: agm006006576).

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 agm006006576
data_agm006006576
_cell_length_a     4.19642
_cell_length_b     7.78399
_cell_length_c     10.38446
_cell_angle_alpha  116.18642
_cell_angle_beta   101.65700
_cell_angle_gamma  90.00001
_cell_volume       296.57567
_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
  Cu1 Cu 0.41834 0.26908 0.83669 1.00000
  Cu2 Cu 0.66832 0.33584 0.33664 1.00000
  Cu3 Cu 0.59090 0.74191 0.18180 1.00000
  Ag1 Ag 0.33003 0.64351 0.66006 1.00000
  Cl1 Cl 0.44517 0.58464 0.89033 1.00000
  Cl2 Cl 0.41983 0.98556 0.83966 1.00000
  Cl3 Cl 0.86452 0.21861 0.72905 1.00000
  Cl4 Cl 0.22271 0.30162 0.44542 1.00000
  Cl5 Cl 0.75095 0.65509 0.50191 1.00000
  Cl6 Cl 0.14028 0.78898 0.28055 1.00000
  Cl7 Cl 0.56413 0.41942 0.12827 1.00000
  Cl8 Cl 0.58310 0.02541 0.16620 1.00000
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