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Cs6I5Cl

Alexandria ALEX

Alex-ID: agm006128331 · Space group: C2/m (#12)

Basic Information

Formula
Cs6I5Cl
Alex-ID
agm006128331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
691.63
ų
Cell a
9.4487
Å
Cell b
9.4487
Å
Cell c
9.4815
Å
α angle
99.60
°
β angle
99.60
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6I5Cl
Cs
6.00 · 50.0%
I
5.00 · 41.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.6599
eV/atom
Corrected total energy
-34.0622
eV
Raw total energy
-34.0622
eV

Electronic Structure

Indirect band gap
3.8785
eV
Direct band gap
3.8785
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

CsI CsCl

Computed at

2023-08-24 13:10:33.198624

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: agm006128331).

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 agm006128331
data_agm006128331
_cell_length_a     9.44872
_cell_length_b     9.44872
_cell_length_c     9.48145
_cell_angle_alpha  99.60013
_cell_angle_beta   99.60011
_cell_angle_gamma  119.93633
_cell_volume       691.62699
_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 0.39630 0.07991 0.23986 1.00000
  Cs2 Cs 0.92009 0.60370 0.76014 1.00000
  Cs3 Cs 0.23475 0.23475 0.75990 1.00000
  Cs4 Cs 0.76525 0.76525 0.24010 1.00000
  Cs5 Cs 0.07991 0.39630 0.23986 1.00000
  Cs6 Cs 0.60370 0.92009 0.76014 1.00000
  I1 I 0.82883 0.17117 0.50000 1.00000
  I2 I 0.66602 0.33398 0.00000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.33398 0.66602 1.00000 1.00000
  I5 I 0.17117 0.82883 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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