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CsInHgCl6

Alexandria ALEX

Alex-ID: agm005074136 · Space group: P312 (#149)

Basic Information

Formula
CsInHgCl6
Alex-ID
agm005074136
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
320.38
ų
Cell a
6.9107
Å
Cell b
6.9103
Å
Cell c
7.7469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInHgCl6
Cs
1.00 · 11.1%
In
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.5452
eV/atom
Corrected total energy
-25.4170
eV
Raw total energy
-25.4170
eV

Electronic Structure

Indirect band gap
2.7810
eV
Direct band gap
2.7888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

HgCl2 CsInCl4

Computed at

2022-08-12 18:52:16.276029

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: agm005074136).

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 agm005074136
data_agm005074136
_cell_length_a     6.91066
_cell_length_b     6.91026
_cell_length_c     7.74687
_cell_angle_alpha  89.99636
_cell_angle_beta   89.99718
_cell_angle_gamma  60.00031
_cell_volume       320.38483
_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 0.99997 0.00001 0.99999 1.00000
  In1 In 0.33329 0.33335 0.49999 1.00000
  Hg1 Hg 0.66664 0.66666 0.49999 1.00000
  Cl1 Cl 0.01712 0.36709 0.30614 1.00000
  Cl2 Cl 0.36707 0.01714 0.69385 1.00000
  Cl3 Cl 0.61573 0.36710 0.69383 1.00000
  Cl4 Cl 0.01711 0.61578 0.69384 1.00000
  Cl5 Cl 0.36708 0.61577 0.30613 1.00000
  Cl6 Cl 0.61575 0.01714 0.30615 1.00000
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