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Rb3Pb8Au3

Alexandria ALEX

Alex-ID: agm005687916 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pb8Au3
Alex-ID
agm005687916
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.60
ų
Cell a
5.3521
Å
Cell b
9.7116
Å
Cell c
9.7479
Å
α angle
68.15
°
β angle
74.07
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pb8Au3
Rb
3.00 · 21.4%
Pb
8.00 · 57.1%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.1115
eV/atom
Corrected total energy
-43.9624
eV
Raw total energy
-43.9624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.5858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

RbPb2Au Pb

Computed at

2023-06-29 11:49:32.483701

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: agm005687916).

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 agm005687916
data_agm005687916
_cell_length_a     5.35205
_cell_length_b     9.71158
_cell_length_c     9.74795
_cell_angle_alpha  68.15461
_cell_angle_beta   74.06647
_cell_angle_gamma  74.00520
_cell_volume       443.60032
_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 0.28747 0.70832 0.71674 1.00000
  Rb2 Rb 0.71253 0.29168 0.28326 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.14838 0.14258 0.56066 1.00000
  Pb2 Pb 0.85162 0.85742 0.43934 1.00000
  Pb3 Pb 0.85093 0.43716 0.86099 1.00000
  Pb4 Pb 0.14907 0.56284 0.13901 1.00000
  Pb5 Pb 0.50039 0.66773 0.33150 1.00000
  Pb6 Pb 0.49961 0.33227 0.66850 1.00000
  Pb7 Pb 0.35210 0.03254 0.26326 1.00000
  Pb8 Pb 0.64790 0.96746 0.73674 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.65554 0.68364 0.00528 1.00000
  Au3 Au 0.34446 0.31636 0.99472 1.00000
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