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CsICl3

Alexandria ALEX

Alex-ID: agm005752164 · Space group: P2_1 (#4)

Basic Information

Formula
CsICl3
Alex-ID
agm005752164
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
448.89
ų
Cell a
5.8569
Å
Cell b
9.7274
Å
Cell c
8.0107
Å
α angle
90.15
°
β angle
89.78
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsICl3
Cs
2.00 · 20.0%
I
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-1.2152
eV/atom
Corrected total energy
-24.4883
eV
Raw total energy
-24.4883
eV

Electronic Structure

Indirect band gap
0.5734
eV
Direct band gap
0.6416
eV
DOS at Fermi level
-0.2855
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

ABC3_7533_spg4

Decomposition

CsICl2 CsICl4

Computed at

2023-07-03 08:54:19.090596

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: agm005752164).

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 agm005752164
data_agm005752164
_cell_length_a     5.85686
_cell_length_b     9.72737
_cell_length_c     8.01072
_cell_angle_alpha  90.14910
_cell_angle_beta   89.77703
_cell_angle_gamma  79.60272
_cell_volume       448.88630
_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 0.65666 0.35490 0.35551 1.00000
  Cs2 Cs 0.29417 0.99830 0.85535 1.00000
  I1 I 0.68486 0.85121 0.34512 1.00000
  I2 I 0.26350 0.50151 0.84595 1.00000
  Cl1 Cl 0.36895 0.65883 0.61924 1.00000
  Cl2 Cl 0.78025 0.04937 0.09821 1.00000
  Cl3 Cl 0.16750 0.30315 0.59966 1.00000
  Cl4 Cl 0.57528 0.69397 0.11922 1.00000
  Cl5 Cl 0.16534 0.34482 0.07798 1.00000
  Cl6 Cl 0.78724 0.00782 0.57604 1.00000
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