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Zn(AgCl2)3

Alexandria ALEX

Alex-ID: agm005993378 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Zn(AgCl2)3
Alex-ID
agm005993378
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
498.50
ų
Cell a
6.4890
Å
Cell b
8.9766
Å
Cell c
8.9766
Å
α angle
107.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(AgCl2)3
Zn
2.00 · 10.0%
Ag
6.00 · 30.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.9500
eV/atom
Corrected total energy
-53.7103
eV
Raw total energy
-53.7103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0620
eV
DOS at Fermi level
10.3128
Total magnetisation
1.0705
μB

Additional Information

Prototype ID

AB3C6_306_spg36

Decomposition

Ag3Cl4 ZnCl2

Computed at

2023-09-14 02:58:35

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: agm005993378).

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 agm005993378
data_agm005993378
_cell_length_a     6.48905
_cell_length_b     8.97664
_cell_length_c     8.97664
_cell_angle_alpha  107.56755
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       498.50099
_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 0.03960 0.20539 0.79461 1.00000
  Zn2 Zn 0.53960 0.79461 0.20539 1.00000
  Ag1 Ag 0.47393 0.88641 0.71797 1.00000
  Ag2 Ag 0.97393 0.71797 0.88641 1.00000
  Ag3 Ag 0.41630 0.37868 0.62132 1.00000
  Ag4 Ag 0.91630 0.62132 0.37868 1.00000
  Ag5 Ag 0.97393 0.11359 0.28203 1.00000
  Ag6 Ag 0.47393 0.28203 0.11359 1.00000
  Cl1 Cl 0.13995 0.71941 0.61497 1.00000
  Cl2 Cl 0.63995 0.61497 0.71941 1.00000
  Cl3 Cl 0.18892 0.45285 0.86918 1.00000
  Cl4 Cl 0.68892 0.86918 0.45285 1.00000
  Cl5 Cl 0.22495 0.06820 0.93180 1.00000
  Cl6 Cl 0.69893 0.18154 0.81846 1.00000
  Cl7 Cl 0.19893 0.81846 0.18154 1.00000
  Cl8 Cl 0.72495 0.93180 0.06820 1.00000
  Cl9 Cl 0.18892 0.13082 0.54715 1.00000
  Cl10 Cl 0.68892 0.54715 0.13082 1.00000
  Cl11 Cl 0.13995 0.38503 0.28059 1.00000
  Cl12 Cl 0.63995 0.28059 0.38503 1.00000
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