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Cs(H2I)4

Alexandria ALEX

Alex-ID: agm097924315 · Space group: Cm (#8)

Basic Information

Formula
Cs(H2I)4
Alex-ID
agm097924315
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
310.50
ų
Cell a
6.1750
Å
Cell b
8.0395
Å
Cell c
7.4262
Å
α angle
122.62
°
β angle
89.70
°
γ angle
90.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(H2I)4
Cs
1.00 · 7.7%
H
8.00 · 61.5%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.3215
eV/atom
Corrected total energy
-37.1546
eV
Raw total energy
-37.1546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2150_spg8

Decomposition

CsH4I3 H6I I

Computed at

2025-06-21 20:24:12

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: agm097924315).

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 agm097924315
data_agm097924315
_cell_length_a     6.17501
_cell_length_b     8.03955
_cell_length_c     7.42616
_cell_angle_alpha  122.61521
_cell_angle_beta   89.69605
_cell_angle_gamma  90.77819
_cell_volume       310.50170
_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 0.17968 0.98789 0.50003 1.00000
  H1 H 0.10997 0.58374 0.56155 1.00000
  H2 H 0.10343 0.52416 0.44122 1.00000
  H3 H 0.68298 0.12101 0.44017 1.00000
  H4 H 0.68208 0.78063 0.43947 1.00000
  H5 H 0.59027 0.45119 0.43800 1.00000
  H6 H 0.68262 0.84077 0.56011 1.00000
  H7 H 0.59362 0.51076 0.55813 1.00000
  H8 H 0.68319 0.18106 0.56084 1.00000
  I1 I 0.92238 0.01038 0.01087 1.00000
  I2 I 0.92295 0.49967 0.98953 1.00000
  I3 I 0.42369 0.50013 0.99142 1.00000
  I4 I 0.42314 0.00860 0.00866 1.00000
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