Navigation

HEAS Data Platform · Materials Science Database

RbHgBiCl6

Alexandria ALEX

Alex-ID: agm005073734 · Space group: P-31c (#163)

Basic Information

Formula
RbHgBiCl6
Alex-ID
agm005073734
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
637.65
ų
Cell a
7.1413
Å
Cell b
7.1413
Å
Cell c
14.4379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHgBiCl6
Rb
2.00 · 11.1%
Hg
2.00 · 11.1%
Bi
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.4878
eV/atom
Corrected total energy
-52.2462
eV
Raw total energy
-52.2462
eV

Electronic Structure

Indirect band gap
2.9198
eV
Direct band gap
2.9807
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

HgCl2 RbBiCl4

Computed at

2022-08-06 13:55:22.834584

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: agm005073734).

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 agm005073734
data_agm005073734
_cell_length_a     7.14126
_cell_length_b     7.14126
_cell_length_c     14.43795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       637.65419
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.66667 0.33333 0.25000 1.00000
  Hg2 Hg 0.33333 0.66667 0.75000 1.00000
  Bi1 Bi 0.33333 0.66667 0.25000 1.00000
  Bi2 Bi 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.62539 0.62469 0.14191 1.00000
  Cl2 Cl 0.99930 0.37460 0.14191 1.00000
  Cl3 Cl 0.37461 0.99930 0.64191 1.00000
  Cl4 Cl 0.00070 0.62540 0.85809 1.00000
  Cl5 Cl 0.37531 0.37460 0.35809 1.00000
  Cl6 Cl 0.99930 0.62469 0.35809 1.00000
  Cl7 Cl 0.62469 0.99930 0.85809 1.00000
  Cl8 Cl 0.62539 0.00070 0.35809 1.00000
  Cl9 Cl 0.00070 0.37531 0.64191 1.00000
  Cl10 Cl 0.37531 0.00070 0.14191 1.00000
  Cl11 Cl 0.62469 0.62540 0.64191 1.00000
  Cl12 Cl 0.37461 0.37531 0.85809 1.00000
Get direct link