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AgCl2

Alexandria ALEX

Alex-ID: agm005473368 · Space group: I4_1/amd (#141)

Basic Information

Formula
AgCl2
Alex-ID
agm005473368
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
149.85
ų
Cell a
14.1813
Å
Cell b
14.1813
Å
Cell c
14.1813
Å
α angle
166.75
°
β angle
166.75
°
γ angle
18.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgCl2
Ag
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3065
eV/atom
Formation energy
-0.4259
eV/atom
Corrected total energy
-13.2736
eV
Raw total energy
-13.2736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.1967
Total magnetisation
1.6017
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

AgCl2

Computed at

2023-03-19 09:15:33.672080

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: agm005473368).

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 agm005473368
data_agm005473368
_cell_length_a     14.18130
_cell_length_b     14.18130
_cell_length_c     14.18130
_cell_angle_alpha  166.74811
_cell_angle_beta   166.74811
_cell_angle_gamma  18.78326
_cell_volume       149.85139
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.55837 0.55837 0.00000 1.00000
  Cl2 Cl 0.19163 0.69163 0.50000 1.00000
  Cl3 Cl 0.44163 0.44163 0.00000 1.00000
  Cl4 Cl 0.30837 0.80837 0.50000 1.00000
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