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CsHICl

Alexandria ALEX

Alex-ID: agm095058652 · Space group: P1 (#1)

Basic Information

Formula
CsHICl
Alex-ID
agm095058652
Elements
4
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.00
ų
Cell a
5.6530
Å
Cell b
5.1339
Å
Cell c
7.2965
Å
α angle
60.20
°
β angle
102.55
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHICl
Cs
1.00 · 25.0%
H
1.00 · 25.0%
I
1.00 · 25.0%
Cl
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.2179
eV/atom
Corrected total energy
-11.7716
eV
Raw total energy
-11.7716
eV

Electronic Structure

Indirect band gap
4.0407
eV
Direct band gap
4.0606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_118_spg107

Decomposition

CsH4I3 CsH2Cl3 CsI3 CsI

Computed at

2025-04-15 18:35:27

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: agm095058652).

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 agm095058652
data_agm095058652
_cell_length_a     5.65303
_cell_length_b     5.13386
_cell_length_c     7.29648
_cell_angle_alpha  60.20271
_cell_angle_beta   102.54778
_cell_angle_gamma  90.20197
_cell_volume       178.00303
_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 0.95830 0.26813 0.54297 1.00000
  H1 H 0.15468 0.23762 0.12430 1.00000
  I1 I 0.42276 0.86238 0.40856 1.00000
  Cl1 Cl 0.96426 0.45174 0.96695 1.00000
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