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Cs2(H3I)3

Alexandria ALEX

Alex-ID: agm006200720 · Space group: P1 (#1)

Basic Information

Formula
Cs2(H3I)3
Alex-ID
agm006200720
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.77
ų
Cell a
13.7655
Å
Cell b
11.3284
Å
Cell c
8.0005
Å
α angle
71.25
°
β angle
163.80
°
γ angle
112.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2(H3I)3
Cs
2.00 · 14.3%
I
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.4341
eV/atom
Formation energy
-0.0798
eV/atom
Corrected total energy
-36.6382
eV
Raw total energy
-36.6382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0814
eV
DOS at Fermi level
0.8621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1289_spg1

Decomposition

CsH4I3 CsH2I H9I

Computed at

2024-02-06 19:02:00

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: agm006200720).

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 agm006200720
data_agm006200720
_cell_length_a     13.76551
_cell_length_b     11.32841
_cell_length_c     8.00048
_cell_angle_alpha  71.25204
_cell_angle_beta   163.79852
_cell_angle_gamma  112.08087
_cell_volume       318.76786
_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 0.45686 0.68324 0.95454 1.00000
  Cs2 Cs 0.57612 0.25534 0.07346 1.00000
  I1 I 0.42559 0.65528 0.42565 1.00000
  I2 I 0.01306 0.96644 0.01077 1.00000
  I3 I 0.71505 0.38196 0.71237 1.00000
  H1 H 0.06232 0.91327 0.55969 1.00000
  H2 H 0.89715 0.11107 0.38235 1.00000
  H3 H 0.50532 0.96234 0.00348 1.00000
  H4 H 0.01999 0.93667 0.56358 1.00000
  H5 H 0.66127 0.80061 0.66029 1.00000
  H6 H 0.39857 0.33437 0.39153 1.00000
  H7 H 0.99640 0.17893 0.49073 1.00000
  H8 H 0.05203 0.43424 0.05407 1.00000
  H9 H 0.22027 0.38624 0.71752 1.00000
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