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Rb2Hg(HCl3)2

Alexandria ALEX

Alex-ID: agm006458963 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Hg(HCl3)2
Alex-ID
agm006458963
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.60
ų
Cell a
7.0542
Å
Cell b
6.9073
Å
Cell c
7.8312
Å
α angle
78.12
°
β angle
78.17
°
γ angle
66.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg(HCl3)2
Rb
2.00 · 18.2%
Hg
1.00 · 9.1%
H
2.00 · 18.2%
Cl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.4225
eV/atom
Corrected total energy
-31.9463
eV
Raw total energy
-31.9463
eV

Electronic Structure

Indirect band gap
3.3029
eV
Direct band gap
3.3470
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2HgCl4 RbH2Cl3 Rb2Hg3Cl8

Computed at

2024-12-18 23:51:56

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: agm006458963).

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 agm006458963
data_agm006458963
_cell_length_a     7.05419
_cell_length_b     6.90733
_cell_length_c     7.83118
_cell_angle_alpha  78.11897
_cell_angle_beta   78.17303
_cell_angle_gamma  66.25032
_cell_volume       338.59551
_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 0.17286 0.17512 0.28204 1.00000
  Rb2 Rb 0.82407 0.82788 0.71870 1.00000
  Hg1 Hg 0.50001 0.50285 0.49913 1.00000
  H1 H 0.27949 0.10738 0.77095 1.00000
  H2 H 0.72159 0.89126 0.23021 1.00000
  Cl1 Cl 0.27850 0.28684 0.84154 1.00000
  Cl2 Cl 0.70292 0.10465 0.31282 1.00000
  Cl3 Cl 0.80005 0.36577 0.64288 1.00000
  Cl4 Cl 0.29377 0.89350 0.68715 1.00000
  Cl5 Cl 0.20012 0.63630 0.35562 1.00000
  Cl6 Cl 0.72663 0.70843 0.15898 1.00000
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