Navigation

HEAS Data Platform · Materials Science Database

Cs4H2Cl5

Alexandria ALEX

Alex-ID: agm005663528 · Space group: P2/m (#10)

Basic Information

Formula
Cs4H2Cl5
Alex-ID
agm005663528
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
502.89
ų
Cell a
4.7685
Å
Cell b
8.4929
Å
Cell c
12.6264
Å
α angle
79.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4H2Cl5
Cs
4.00 · 36.4%
H
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
-1.5247
eV/atom
Corrected total energy
-32.9465
eV
Raw total energy
-32.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
2.2079
Total magnetisation
-0.0065
μB

Additional Information

Prototype ID

A2B4C5_810_spg10

Decomposition

CsHCl2 CsH7Cl2 CsCl

Computed at

2023-06-21 15:19:17.466090

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: agm005663528).

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 agm005663528
data_agm005663528
_cell_length_a     4.76854
_cell_length_b     8.49287
_cell_length_c     12.62639
_cell_angle_alpha  79.56034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.88604
_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 0.50000 0.27286 0.63669 1.00000
  Cs2 Cs 0.50000 0.75563 0.89226 1.00000
  Cs3 Cs 0.50000 0.72714 0.36331 1.00000
  Cs4 Cs 0.50000 0.24437 0.10774 1.00000
  H1 H 0.00000 0.79726 0.63439 1.00000
  H2 H 0.00000 0.20274 0.36561 1.00000
  Cl1 Cl 0.00000 0.35779 0.41408 1.00000
  Cl2 Cl 0.00000 0.04740 0.31205 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.95260 0.68795 1.00000
  Cl5 Cl 0.00000 0.64221 0.58592 1.00000
Get direct link