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CsAgCl4

Alexandria ALEX

Alex-ID: agm005772265 · Space group: P2_1/c (#14)

Basic Information

Formula
CsAgCl4
Alex-ID
agm005772265
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
421.62
ų
Cell a
6.2796
Å
Cell b
7.4837
Å
Cell c
9.2300
Å
α angle
103.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAgCl4
Cs
2.00 · 16.7%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.2736
eV/atom
Corrected total energy
-32.7290
eV
Raw total energy
-32.7290
eV

Electronic Structure

Indirect band gap
1.1074
eV
Direct band gap
1.1670
eV
DOS at Fermi level
-0.0590
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_237_spg14

Decomposition

CsAgCl3 AgCl2 CsCl7

Computed at

2023-07-27 20:59:42.643476

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: agm005772265).

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 agm005772265
data_agm005772265
_cell_length_a     6.27955
_cell_length_b     7.48368
_cell_length_c     9.23004
_cell_angle_alpha  103.58723
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00002
_cell_volume       421.61858
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00878 0.25097 0.89072 1.00000
  Cl2 Cl 0.50878 0.24903 0.60928 1.00000
  Cl3 Cl 0.99122 0.74903 0.10928 1.00000
  Cl4 Cl 0.49122 0.75097 0.39072 1.00000
  Cl5 Cl 0.73101 0.86835 0.83385 1.00000
  Cl6 Cl 0.23101 0.63165 0.66615 1.00000
  Cl7 Cl 0.26899 0.13165 0.16615 1.00000
  Cl8 Cl 0.76899 0.36835 0.33385 1.00000
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