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Cs8I3Cl4

Alexandria ALEX

Alex-ID: agm005703306 · Space group: C2/m (#12)

Basic Information

Formula
Cs8I3Cl4
Alex-ID
agm005703306
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
840.74
ų
Cell a
10.5561
Å
Cell b
10.5870
Å
Cell c
10.5870
Å
α angle
90.06
°
β angle
119.82
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8I3Cl4
Cs
8.00 · 53.3%
I
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.7812
eV/atom
Corrected total energy
-43.2346
eV
Raw total energy
-43.2346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2948
eV
DOS at Fermi level
3.0865
Total magnetisation
0.8224
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

CsI Cs CsCl

Computed at

2023-06-29 18:03:52.459926

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: agm005703306).

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 agm005703306
data_agm005703306
_cell_length_a     10.55608
_cell_length_b     10.58698
_cell_length_c     10.58698
_cell_angle_alpha  90.05814
_cell_angle_beta   119.82013
_cell_angle_gamma  119.82013
_cell_volume       840.73762
_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 0.47924 0.22951 0.22951 1.00000
  Cs2 Cs 0.00000 0.75888 0.24112 1.00000
  Cs3 Cs 0.98406 0.23683 0.23683 1.00000
  Cs4 Cs 0.50000 0.75916 0.24084 1.00000
  Cs5 Cs 0.50000 0.24084 0.75916 1.00000
  Cs6 Cs 0.01594 0.76317 0.76317 1.00000
  Cs7 Cs 1.00000 0.24112 0.75888 1.00000
  Cs8 Cs 0.52076 0.77049 0.77049 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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