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Rb3Hg8Bi3

Alexandria ALEX

Alex-ID: agm003376597 · Space group: Immm (#71)

Basic Information

Formula
Rb3Hg8Bi3
Alex-ID
agm003376597
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
461.96
ų
Cell a
5.2274
Å
Cell b
10.0658
Å
Cell c
10.0658
Å
α angle
66.58
°
β angle
74.95
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Hg8Bi3
Rb
3.00 · 21.4%
Hg
8.00 · 57.1%
Bi
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-19.5860
eV
Raw total energy
-19.5860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
4.9122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Rb5Hg19 RbBi2 Hg

Computed at

2022-02-09 00:21:10.593338

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: agm003376597).

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 agm003376597
data_agm003376597
_cell_length_a     5.22740
_cell_length_b     10.06581
_cell_length_c     10.06581
_cell_angle_alpha  66.57866
_cell_angle_beta   74.95002
_cell_angle_gamma  74.95002
_cell_volume       461.96117
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.80034 0.19966 0.19966 1.00000
  Rb3 Rb 0.19966 0.80034 0.80034 1.00000
  Hg1 Hg 0.64340 0.07498 0.63822 1.00000
  Hg2 Hg 0.35660 0.92502 0.36178 1.00000
  Hg3 Hg 0.64340 0.63822 0.07498 1.00000
  Hg4 Hg 0.35660 0.36178 0.92502 1.00000
  Hg5 Hg 0.83347 0.80171 0.53135 1.00000
  Hg6 Hg 0.16653 0.19829 0.46865 1.00000
  Hg7 Hg 0.83347 0.53135 0.80171 1.00000
  Hg8 Hg 0.16653 0.46865 0.19829 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.79299 0.20701 1.00000
  Bi3 Bi 0.00000 0.20701 0.79299 1.00000
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