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Cs6AgCl8

Alexandria ALEX

Alex-ID: agm005998067 · Space group: R-3 (#148)

Basic Information

Formula
Cs6AgCl8
Alex-ID
agm005998067
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
588.97
ų
Cell a
8.8437
Å
Cell b
8.8437
Å
Cell c
8.8437
Å
α angle
69.82
°
β angle
69.82
°
γ angle
69.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6AgCl8
Cs
6.00 · 40.0%
Ag
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-1.9185
eV/atom
Corrected total energy
-46.7986
eV
Raw total energy
-46.7986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9287
Total magnetisation
1.1067
μB

Additional Information

Prototype ID

AB6C8_131_spg148

Decomposition

CsAgCl3 CsCl

Computed at

2023-08-31 02:18:22.079253

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: agm005998067).

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 agm005998067
data_agm005998067
_cell_length_a     8.84372
_cell_length_b     8.84372
_cell_length_c     8.84372
_cell_angle_alpha  69.81914
_cell_angle_beta   69.81911
_cell_angle_gamma  69.81915
_cell_volume       588.97305
_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 0.05922 0.48247 0.70363 1.00000
  Cs2 Cs 0.29637 0.94078 0.51753 1.00000
  Cs3 Cs 0.51753 0.29637 0.94078 1.00000
  Cs4 Cs 0.48247 0.70363 0.05922 1.00000
  Cs5 Cs 0.70363 0.05922 0.48247 1.00000
  Cs6 Cs 0.94078 0.51753 0.29637 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.14807 0.70804 0.91126 1.00000
  Cl2 Cl 0.08874 0.85193 0.29196 1.00000
  Cl3 Cl 0.29196 0.08874 0.85193 1.00000
  Cl4 Cl 0.65404 0.65404 0.65404 1.00000
  Cl5 Cl 0.34596 0.34596 0.34596 1.00000
  Cl6 Cl 0.70804 0.91126 0.14807 1.00000
  Cl7 Cl 0.91126 0.14807 0.70804 1.00000
  Cl8 Cl 0.85193 0.29196 0.08874 1.00000
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