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CsAg2ICl8

Alexandria ALEX

Alex-ID: agm004913629 · Space group: P-1 (#2)

Basic Information

Formula
CsAg2ICl8
Alex-ID
agm004913629
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
446.02
ų
Cell a
6.3181
Å
Cell b
7.5311
Å
Cell c
10.0940
Å
α angle
69.18
°
β angle
83.54
°
γ angle
88.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg2ICl8
Cs
1.00 · 8.3%
Ag
2.00 · 16.7%
I
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.9461
eV/atom
Corrected total energy
-29.4927
eV
Raw total energy
-29.4927
eV

Electronic Structure

Indirect band gap
0.8810
eV
Direct band gap
0.8810
eV
DOS at Fermi level
-0.0550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_314_spg2

Decomposition

AgCl2 CsICl4

Computed at

2022-12-19 13:21:26.528333

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: agm004913629).

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 agm004913629
data_agm004913629
_cell_length_a     6.31807
_cell_length_b     7.53106
_cell_length_c     10.09396
_cell_angle_alpha  69.17518
_cell_angle_beta   83.54207
_cell_angle_gamma  88.46050
_cell_volume       446.01922
_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 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.44955 0.36628 0.67848 1.00000
  Ag2 Ag 0.55045 0.63372 0.32152 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.22559 0.84295 0.20783 1.00000
  Cl2 Cl 0.77030 0.69235 0.08625 1.00000
  Cl3 Cl 0.76237 0.12790 0.15705 1.00000
  Cl4 Cl 0.77441 0.15705 0.79217 1.00000
  Cl5 Cl 0.22970 0.30765 0.91375 1.00000
  Cl6 Cl 0.23763 0.87210 0.84295 1.00000
  Cl7 Cl 0.50829 0.72713 0.53983 1.00000
  Cl8 Cl 0.49171 0.27287 0.46017 1.00000
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