Navigation

HEAS Data Platform · Materials Science Database

CsRb2HgCl5

Alexandria ALEX

Alex-ID: agm005176735 · Space group: Immm (#71)

Basic Information

Formula
CsRb2HgCl5
Alex-ID
agm005176735
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
321.94
ų
Cell a
5.2915
Å
Cell b
7.7570
Å
Cell c
9.1412
Å
α angle
115.11
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2HgCl5
Cs
1.00 · 11.1%
Rb
2.00 · 22.2%
Hg
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-1.8328
eV/atom
Corrected total energy
-25.9172
eV
Raw total energy
-25.9172
eV

Electronic Structure

Indirect band gap
2.0443
eV
Direct band gap
2.2867
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

CsRbHgCl4 RbCl

Computed at

2023-01-19 23:33:59.004931

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: agm005176735).

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 agm005176735
data_agm005176735
_cell_length_a     5.29146
_cell_length_b     7.75703
_cell_length_c     9.14120
_cell_angle_alpha  115.10570
_cell_angle_beta   106.82379
_cell_angle_gamma  90.00000
_cell_volume       321.93980
_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 0.50000 0.00000 1.00000
  Rb1 Rb 0.20618 0.20618 0.41236 1.00000
  Rb2 Rb 0.79382 0.79382 0.58764 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.62622 0.88280 0.25243 1.00000
  Cl2 Cl 0.37378 0.11720 0.74757 1.00000
  Cl3 Cl 0.37378 0.63037 0.74757 1.00000
  Cl4 Cl 0.62622 0.36963 0.25243 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
Get direct link