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AgCl2

Alexandria ALEX

Alex-ID: agm003201697 · Space group: Pnnm (#58)

Basic Information

Formula
AgCl2
Alex-ID
agm003201697
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
168.40
ų
Cell a
3.6546
Å
Cell b
6.3777
Å
Cell c
7.2251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.7173
eV/atom
Corrected total energy
-15.0220
eV
Raw total energy
-15.0220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2635
eV
DOS at Fermi level
3.9734
Total magnetisation
1.6539
μB

Additional Information

Prototype ID

AB2_15_spg58

Decomposition

AgCl2

Computed at

2021-12-05 12:41:10.905122

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: agm003201697).

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 agm003201697
data_agm003201697
_cell_length_a     3.65460
_cell_length_b     6.37766
_cell_length_c     7.22515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.40255
_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 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.28403 0.63146 1.00000
  Cl2 Cl 0.00000 0.71597 0.36854 1.00000
  Cl3 Cl 0.50000 0.78403 0.86854 1.00000
  Cl4 Cl 0.50000 0.21597 0.13146 1.00000
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