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Ag2Cl

Alexandria ALEX

Alex-ID: agm005442540 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Cl
Alex-ID
agm005442540
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.47
ų
Cell a
6.4317
Å
Cell b
6.4317
Å
Cell c
6.4724
Å
α angle
68.04
°
β angle
68.04
°
γ angle
29.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Cl
Ag
4.00 · 66.7%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-15.6667
eV
Raw total energy
-15.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3502
eV
DOS at Fermi level
1.2526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2622_spg8

Decomposition

AgCl Ag

Computed at

2023-03-19 08:43:53.934891

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: agm005442540).

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 agm005442540
data_agm005442540
_cell_length_a     6.43169
_cell_length_b     6.43169
_cell_length_c     6.47240
_cell_angle_alpha  68.03613
_cell_angle_beta   68.03613
_cell_angle_gamma  29.20011
_cell_volume       120.46996
_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
  Ag1 Ag 0.32204 0.32204 0.60348 1.00000
  Ag2 Ag 0.66323 0.66323 0.96085 1.00000
  Ag3 Ag 0.67796 0.67796 0.39652 1.00000
  Ag4 Ag 0.33677 0.33677 0.03915 1.00000
  Cl1 Cl 0.96102 0.96102 0.27264 1.00000
  Cl2 Cl 0.03898 0.03898 0.72736 1.00000
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