Navigation

HEAS Data Platform · Materials Science Database

CsPbICl6

Alexandria ALEX

Alex-ID: agm005100222 · Space group: C2 (#5)

Basic Information

Formula
CsPbICl6
Alex-ID
agm005100222
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
381.57
ų
Cell a
7.7662
Å
Cell b
7.4527
Å
Cell c
7.5238
Å
α angle
88.61
°
β angle
89.26
°
γ angle
61.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPbICl6
Cs
1.00 · 11.1%
Pb
1.00 · 11.1%
I
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-24.3505
eV
Raw total energy
-24.3505
eV

Electronic Structure

Indirect band gap
0.4329
eV
Direct band gap
0.4699
eV
DOS at Fermi level
0.5197
Total magnetisation
2.0219
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsICl4 PbCl2

Computed at

2022-08-12 19:41:00.106351

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: agm005100222).

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 agm005100222
data_agm005100222
_cell_length_a     7.76619
_cell_length_b     7.45271
_cell_length_c     7.52378
_cell_angle_alpha  88.61268
_cell_angle_beta   89.25812
_cell_angle_gamma  61.22121
_cell_volume       381.57056
_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 0.99437 0.00328 0.99911 1.00000
  Pb1 Pb 0.70066 0.64939 0.49954 1.00000
  I1 I 0.35448 0.32290 0.50007 1.00000
  Cl1 Cl 0.98923 0.36397 0.29224 1.00000
  Cl2 Cl 0.36388 0.04949 0.70444 1.00000
  Cl3 Cl 0.62246 0.38642 0.74259 1.00000
  Cl4 Cl 0.98686 0.64664 0.70839 1.00000
  Cl5 Cl 0.36285 0.58745 0.29570 1.00000
  Cl6 Cl 0.62499 0.99051 0.25782 1.00000
Get direct link