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Rb4Hg5Bi2

Alexandria ALEX

Alex-ID: agm005659102 · Space group: P2/m (#10)

Basic Information

Formula
Rb4Hg5Bi2
Alex-ID
agm005659102
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
461.06
ų
Cell a
5.6625
Å
Cell b
8.5443
Å
Cell c
9.5497
Å
α angle
86.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Hg5Bi2
Rb
4.00 · 36.4%
Hg
5.00 · 45.5%
Bi
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.2134
eV/atom
Corrected total energy
-15.7843
eV
Raw total energy
-15.7843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
5.1791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Rb4HgBi2 Rb3(Hg2Bi)2 RbHg2

Computed at

2023-06-22 11:43:57.972150

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: agm005659102).

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 agm005659102
data_agm005659102
_cell_length_a     5.66252
_cell_length_b     8.54433
_cell_length_c     9.54970
_cell_angle_alpha  86.26574
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.05677
_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 0.23791 0.59291 1.00000
  Rb2 Rb 0.50000 0.76487 0.87490 1.00000
  Rb3 Rb 0.50000 0.76209 0.40709 1.00000
  Rb4 Rb 0.50000 0.23513 0.12510 1.00000
  Hg1 Hg 0.00000 0.45122 0.34399 1.00000
  Hg2 Hg 0.00000 0.82842 0.12203 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.17158 0.87797 1.00000
  Hg5 Hg 0.00000 0.54878 0.65601 1.00000
  Bi1 Bi 0.00000 0.92885 0.64986 1.00000
  Bi2 Bi 0.00000 0.07115 0.35014 1.00000
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