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Cs5H3I

Alexandria ALEX

Alex-ID: agm072274809 · Space group: P6/mmm (#191)

Basic Information

Formula
Cs5H3I
Alex-ID
agm072274809
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
408.19
ų
Cell a
7.4453
Å
Cell b
7.4453
Å
Cell c
8.5028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5H3I
Cs
5.00 · 55.6%
H
3.00 · 33.3%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.3649
eV/atom
Corrected total energy
-18.8360
eV
Raw total energy
-18.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9546
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

CsH Cs CsI

Computed at

2024-09-24 10:08:37.774268

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: agm072274809).

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 agm072274809
data_agm072274809
_cell_length_a     7.44533
_cell_length_b     7.44533
_cell_length_c     8.50279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.18808
_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 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.66667 0.33333 0.74064 1.00000
  Cs3 Cs 0.33333 0.66667 0.25936 1.00000
  Cs4 Cs 0.33333 0.66667 0.74064 1.00000
  Cs5 Cs 0.66667 0.33333 0.25936 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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