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ZnCu(AgCl3)2

Alexandria ALEX

Alex-ID: agm004959321 · Space group: P1 (#1)

Basic Information

Formula
ZnCu(AgCl3)2
Alex-ID
agm004959321
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.81
ų
Cell a
6.6797
Å
Cell b
6.5931
Å
Cell c
7.9126
Å
α angle
68.86
°
β angle
56.32
°
γ angle
60.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu(AgCl3)2
Zn
1.00 · 10.0%
Cu
1.00 · 10.0%
Ag
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.9735
eV/atom
Corrected total energy
-28.3990
eV
Raw total energy
-28.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0787
eV
DOS at Fermi level
6.2302
Total magnetisation
0.7002
μB

Additional Information

Prototype ID

ABC2D6_761_spg1

Decomposition

CuCl2 Zn(AgCl2)2

Computed at

2022-07-22 03:12:55.512068

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: agm004959321).

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 agm004959321
data_agm004959321
_cell_length_a     6.67970
_cell_length_b     6.59308
_cell_length_c     7.91263
_cell_angle_alpha  68.85998
_cell_angle_beta   56.31762
_cell_angle_gamma  60.16905
_cell_volume       249.80811
_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
  Zn1 Zn 0.33180 0.23285 0.11729 1.00000
  Cu1 Cu 0.76806 0.78346 0.71888 1.00000
  Ag1 Ag 0.51635 0.53303 0.43861 1.00000
  Ag2 Ag 0.04437 0.00656 0.95826 1.00000
  Cl1 Cl 0.59997 0.24801 0.20598 1.00000
  Cl2 Cl 0.21944 0.91755 0.25201 1.00000
  Cl3 Cl 0.96642 0.57026 0.17553 1.00000
  Cl4 Cl 0.45979 0.78070 0.68199 1.00000
  Cl5 Cl 0.65956 0.14120 0.77374 1.00000
  Cl6 Cl 0.09583 0.44798 0.69291 1.00000
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