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Rb2HgS6

Alexandria ALEX

Alex-ID: agm005669705 · Space group: P6/mmm (#191)

Basic Information

Formula
Rb2HgS6
Alex-ID
agm005669705
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
278.19
ų
Cell a
3.5249
Å
Cell b
9.5510
Å
Cell c
9.5522
Å
α angle
120.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HgS6
Rb
2.00 · 22.2%
Hg
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2139
eV/atom
Formation energy
-0.7202
eV/atom
Corrected total energy
-33.5429
eV
Raw total energy
-29.5622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.1070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2917_spg65

Decomposition

RbS3 Rb2S5 Rb2Hg6S7

Computed at

2023-07-09 17:15:08.704661

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: agm005669705).

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 agm005669705
data_agm005669705
_cell_length_a     3.52486
_cell_length_b     9.55096
_cell_length_c     9.55225
_cell_angle_alpha  120.11118
_cell_angle_beta   90.00061
_cell_angle_gamma  90.00026
_cell_volume       278.18767
_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 0.50000 0.33361 0.66644 1.00000
  Rb2 Rb 0.50000 0.66639 0.33353 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  S1 S 0.99999 0.00032 0.60367 1.00000
  S2 S 0.99999 0.60369 0.00034 1.00000
  S3 S 0.99994 0.39629 0.39631 1.00000
  S4 S 0.00002 0.39630 0.99964 1.00000
  S5 S 0.00001 0.99968 0.39633 1.00000
  S6 S 0.00006 0.60372 0.60368 1.00000
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