Navigation

HEAS Data Platform · Materials Science Database

Rb2HgHCl5

Alexandria ALEX

Alex-ID: agm005158345 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Rb2HgHCl5
Alex-ID
agm005158345
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
543.00
ų
Cell a
4.5726
Å
Cell b
8.7908
Å
Cell c
13.9899
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgHCl5
Rb
4.00 · 22.2%
Hg
2.00 · 11.1%
H
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.5268
eV/atom
Corrected total energy
-51.0918
eV
Raw total energy
-51.0918
eV

Electronic Structure

Indirect band gap
2.8409
eV
Direct band gap
2.9146
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_249_spg36

Decomposition

Rb2HgCl4 RbH2Cl3 Rb2Hg3Cl8

Computed at

2023-01-07 22:05:36.531005

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: agm005158345).

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 agm005158345
data_agm005158345
_cell_length_a     4.57262
_cell_length_b     8.79075
_cell_length_c     13.98992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.07489
_cell_volume       542.99709
_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 0.86904 0.73809 0.84699 1.00000
  Rb2 Rb 0.12692 0.25384 0.69013 1.00000
  Rb3 Rb 0.13096 0.26191 0.34699 1.00000
  Rb4 Rb 0.87308 0.74616 0.19013 1.00000
  Hg1 Hg 0.83163 0.66326 0.54576 1.00000
  Hg2 Hg 0.16837 0.33674 0.04576 1.00000
  H1 H 0.58189 0.16378 0.84182 1.00000
  H2 H 0.41811 0.83622 0.34182 1.00000
  Cl1 Cl 0.31167 0.62334 0.02333 1.00000
  Cl2 Cl 0.67521 0.35043 0.87785 1.00000
  Cl3 Cl 0.50619 0.01238 0.79050 1.00000
  Cl4 Cl 0.31742 0.63485 0.67496 1.00000
  Cl5 Cl 0.97193 0.94386 0.53261 1.00000
  Cl6 Cl 0.68833 0.37666 0.52333 1.00000
  Cl7 Cl 0.32479 0.64957 0.37785 1.00000
  Cl8 Cl 0.49381 0.98762 0.29050 1.00000
  Cl9 Cl 0.68258 0.36515 0.17496 1.00000
  Cl10 Cl 0.02807 0.05614 0.03261 1.00000
Get direct link