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Rb2GaHgCl6

Alexandria ALEX

Alex-ID: agm005507786 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb2GaHgCl6
Alex-ID
agm005507786
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
291.87
ų
Cell a
7.4456
Å
Cell b
7.4456
Å
Cell c
7.4456
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaHgCl6
Rb
2.00 · 20.0%
Ga
1.00 · 10.0%
Hg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-1.6263
eV/atom
Corrected total energy
-29.1115
eV
Raw total energy
-29.1115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbGaCl4 RbCl HgCl

Computed at

2023-03-20 05:05:08.987664

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: agm005507786).

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 agm005507786
data_agm005507786
_cell_length_a     7.44560
_cell_length_b     7.44560
_cell_length_c     7.44560
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       291.86601
_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 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.23117 0.76883 0.23117 1.00000
  Cl2 Cl 0.76883 0.23117 0.23117 1.00000
  Cl3 Cl 0.76883 0.23117 0.76883 1.00000
  Cl4 Cl 0.23117 0.23117 0.76883 1.00000
  Cl5 Cl 0.76883 0.76883 0.23117 1.00000
  Cl6 Cl 0.23117 0.76883 0.76883 1.00000
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