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CuAgCl2

Alexandria ALEX

Alex-ID: agm005603511 · Space group: Pmn2_1 (#31)

Basic Information

Formula
CuAgCl2
Alex-ID
agm005603511
Elements
3
Sites
8
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
181.92
ų
Cell a
3.9399
Å
Cell b
6.3084
Å
Cell c
7.3195
Å
α angle
89.96
°
β angle
89.96
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAgCl2
Cu
2.00 · 25.0%
Ag
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.7021
eV/atom
Corrected total energy
-24.6547
eV
Raw total energy
-24.6547
eV

Electronic Structure

Indirect band gap
0.3352
eV
Direct band gap
0.3376
eV
DOS at Fermi level
0.0623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7709_spg31

Decomposition

Cu3Cl4 AgCl Cu

Computed at

2023-07-14 16:13:27.222905

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: agm005603511).

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 agm005603511
data_agm005603511
_cell_length_a     3.93988
_cell_length_b     6.30843
_cell_length_c     7.31948
_cell_angle_alpha  89.96183
_cell_angle_beta   89.96373
_cell_angle_gamma  89.73953
_cell_volume       181.91959
_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 0.19986 0.87580 0.19571 1.00000
  Cu2 Cu 0.69987 0.37589 0.02013 1.00000
  Ag1 Ag 0.19916 0.81888 0.79891 1.00000
  Ag2 Ag 0.69890 0.31821 0.41737 1.00000
  Cl1 Cl 0.70317 0.67581 0.20882 1.00000
  Cl2 Cl 0.70205 0.56325 0.73111 1.00000
  Cl3 Cl 0.20170 0.06294 0.48469 1.00000
  Cl4 Cl 0.20314 0.17596 0.00714 1.00000
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