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Cs2Hg3I8O

Alexandria ALEX

Alex-ID: agm005237158 · Space group: Cm (#8)

Basic Information

Formula
Cs2Hg3I8O
Alex-ID
agm005237158
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
691.10
ų
Cell a
11.7406
Å
Cell b
11.7406
Å
Cell c
8.7996
Å
α angle
82.35
°
β angle
82.35
°
γ angle
141.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg3I8O
Cs
2.00 · 14.3%
Hg
3.00 · 21.4%
I
8.00 · 57.1%
O
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.6610
eV/atom
Corrected total energy
-29.4084
eV
Raw total energy
-28.7061
eV

Electronic Structure

Indirect band gap
1.2682
eV
Direct band gap
1.2793
eV
DOS at Fermi level
-0.0064
Total magnetisation
0.0756
μB

Additional Information

Prototype ID

AB2C3D8_217_spg8

Decomposition

Cs2Hg3I8 CsIO3 HgI2

Computed at

2023-05-07 00:55:11.694134

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: agm005237158).

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 agm005237158
data_agm005237158
_cell_length_a     11.74057
_cell_length_b     11.74057
_cell_length_c     8.79961
_cell_angle_alpha  82.35115
_cell_angle_beta   82.35115
_cell_angle_gamma  141.48429
_cell_volume       691.09940
_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 0.63945 0.88402 0.58816 1.00000
  Cs2 Cs 0.88402 0.63945 0.58816 1.00000
  Hg1 Hg 0.91180 0.30295 0.93078 1.00000
  Hg2 Hg 0.30295 0.91180 0.93078 1.00000
  Hg3 Hg 0.99171 0.99171 0.02444 1.00000
  I1 I 0.63062 0.63062 0.29994 1.00000
  I2 I 0.06455 0.06455 0.69258 1.00000
  I3 I 0.50343 0.89051 0.06489 1.00000
  I4 I 0.89051 0.50343 0.06489 1.00000
  I5 I 0.08585 0.46988 0.58835 1.00000
  I6 I 0.46988 0.08585 0.58835 1.00000
  I7 I 0.08877 0.28867 0.11559 1.00000
  I8 I 0.28867 0.08877 0.11559 1.00000
  O1 O 0.70275 0.70275 0.48360 1.00000
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