Navigation

HEAS Data Platform · Materials Science Database

Rb2TlHg6Bi

Alexandria ALEX

Alex-ID: agm004939740 · Space group: R-3m (#166)

Basic Information

Formula
Rb2TlHg6Bi
Alex-ID
agm004939740
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
791.47
ų
Cell a
7.7086
Å
Cell b
7.7086
Å
Cell c
16.0110
Å
α angle
76.07
°
β angle
76.07
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TlHg6Bi
Rb
4.00 · 20.0%
Tl
2.00 · 10.0%
Hg
12.00 · 60.0%
Bi
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-22.4208
eV
Raw total energy
-22.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.5763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Tl5Bi Rb5Hg19 Rb3(Hg2Bi)2 RbBi2

Computed at

2022-08-02 07:29:33.666328

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: agm004939740).

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 agm004939740
data_agm004939740
_cell_length_a     7.70856
_cell_length_b     7.70856
_cell_length_c     16.01096
_cell_angle_alpha  76.07051
_cell_angle_beta   76.07051
_cell_angle_gamma  60.00000
_cell_volume       791.46639
_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 0.87090 0.87090 0.38731 1.00000
  Rb2 Rb 0.12910 0.12910 0.61269 1.00000
  Rb3 Rb 0.72082 0.72082 0.83754 1.00000
  Rb4 Rb 0.27918 0.27918 0.16246 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.93563 0.33640 0.39157 1.00000
  Hg2 Hg 0.33640 0.93563 0.39157 1.00000
  Hg3 Hg 0.33640 0.33640 0.39157 1.00000
  Hg4 Hg 0.06437 0.66360 0.60843 1.00000
  Hg5 Hg 0.66360 0.06437 0.60843 1.00000
  Hg6 Hg 0.66360 0.66360 0.60843 1.00000
  Hg7 Hg 0.77218 0.19417 0.83947 1.00000
  Hg8 Hg 0.19417 0.77218 0.83947 1.00000
  Hg9 Hg 0.19417 0.19417 0.83947 1.00000
  Hg10 Hg 0.22782 0.80583 0.16053 1.00000
  Hg11 Hg 0.80583 0.22782 0.16053 1.00000
  Hg12 Hg 0.80583 0.80583 0.16053 1.00000
  Bi1 Bi 0.57722 0.57722 0.26835 1.00000
  Bi2 Bi 0.42278 0.42278 0.73165 1.00000
Get direct link