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Cs3(HI2)2

Alexandria ALEX

Alex-ID: agm005649549 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(HI2)2
Alex-ID
agm005649549
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
827.81
ų
Cell a
8.3030
Å
Cell b
10.7759
Å
Cell c
10.8322
Å
α angle
119.83
°
β angle
81.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(HI2)2
Cs
6.00 · 33.3%
H
4.00 · 22.2%
I
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
-0.8213
eV/atom
Corrected total energy
-45.2819
eV
Raw total energy
-45.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
2.0032
Total magnetisation
1.0430
μB

Additional Information

Prototype ID

A2B3C4_922_spg15

Decomposition

CsH4I3 CsI

Computed at

2023-06-27 04:27:56.836791

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: agm005649549).

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 agm005649549
data_agm005649549
_cell_length_a     8.30296
_cell_length_b     10.77591
_cell_length_c     10.83222
_cell_angle_alpha  119.82802
_cell_angle_beta   81.26683
_cell_angle_gamma  89.99999
_cell_volume       827.80799
_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 0.12836 0.74434 0.73402 1.00000
  Cs2 Cs 0.37164 0.01032 0.26598 1.00000
  Cs3 Cs 0.87164 0.25566 0.26598 1.00000
  Cs4 Cs 0.62836 0.98968 0.73402 1.00000
  Cs5 Cs 0.75000 0.50974 0.00000 1.00000
  Cs6 Cs 0.25000 0.49026 1.00000 1.00000
  H1 H 0.67536 0.69501 0.39136 1.00000
  H2 H 0.82464 0.30365 0.60865 1.00000
  H3 H 0.32464 0.30499 0.60864 1.00000
  H4 H 0.17536 0.69635 0.39135 1.00000
  I1 I 0.52235 0.73121 0.87984 1.00000
  I2 I 0.97765 0.85136 0.12016 1.00000
  I3 I 0.47765 0.26879 0.12016 1.00000
  I4 I 0.02235 0.14864 0.87984 1.00000
  I5 I 0.92637 0.68119 0.39252 1.00000
  I6 I 0.57363 0.28867 0.60748 1.00000
  I7 I 0.07363 0.31881 0.60748 1.00000
  I8 I 0.42637 0.71133 0.39252 1.00000
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