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Rb8Pb6Au

Alexandria ALEX

Alex-ID: agm072425758 · Space group: R-3 (#148)

Basic Information

Formula
Rb8Pb6Au
Alex-ID
agm072425758
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
754.97
ų
Cell a
9.2117
Å
Cell b
9.2117
Å
Cell c
9.2117
Å
α angle
80.90
°
β angle
80.90
°
γ angle
80.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Pb6Au
Rb
8.00 · 53.3%
Pb
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-34.8434
eV
Raw total energy
-34.8434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Rb5Au3 RbPb Rb

Computed at

2024-10-07 05:12:06.587449

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: agm072425758).

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 agm072425758
data_agm072425758
_cell_length_a     9.21170
_cell_length_b     9.21170
_cell_length_c     9.21170
_cell_angle_alpha  80.90088
_cell_angle_beta   80.90088
_cell_angle_gamma  80.90088
_cell_volume       754.97431
_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 0.24853 0.24853 0.24853 1.00000
  Rb2 Rb 0.75147 0.75147 0.75147 1.00000
  Rb3 Rb 0.78870 0.06457 0.34575 1.00000
  Rb4 Rb 0.34575 0.78870 0.06457 1.00000
  Rb5 Rb 0.06457 0.34575 0.78870 1.00000
  Rb6 Rb 0.21130 0.93543 0.65425 1.00000
  Rb7 Rb 0.65425 0.21130 0.93543 1.00000
  Rb8 Rb 0.93543 0.65425 0.21130 1.00000
  Pb1 Pb 0.24946 0.60154 0.46206 1.00000
  Pb2 Pb 0.46206 0.24946 0.60154 1.00000
  Pb3 Pb 0.60154 0.46206 0.24946 1.00000
  Pb4 Pb 0.75054 0.39846 0.53794 1.00000
  Pb5 Pb 0.53794 0.75054 0.39846 1.00000
  Pb6 Pb 0.39846 0.53794 0.75054 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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