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RbPb9Au2

Alexandria ALEX

Alex-ID: agm045647214 · Space group: P6/mmm (#191)

Basic Information

Formula
RbPb9Au2
Alex-ID
agm045647214
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
411.54
ų
Cell a
10.3155
Å
Cell b
10.3155
Å
Cell c
4.4643
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPb9Au2
Rb
1.00 · 8.3%
Pb
9.00 · 75.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0417
eV/atom
Corrected total energy
-41.3981
eV
Raw total energy
-41.3981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_94_spg191

Decomposition

RbPb2Au Pb2Au Pb

Computed at

2025-05-21 03:09:13

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: agm045647214).

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 agm045647214
data_agm045647214
_cell_length_a     10.31549
_cell_length_b     10.31549
_cell_length_c     4.46434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96718
_cell_volume       411.53861
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.21386 0.42768 0.50000 1.00000
  Pb2 Pb 0.78623 0.21377 0.50000 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.78614 0.57232 0.50000 1.00000
  Pb5 Pb 0.57232 0.78614 0.50000 1.00000
  Pb6 Pb 0.42768 0.21386 0.50000 1.00000
  Pb7 Pb 0.21377 0.78623 0.50000 1.00000
  Pb8 Pb 0.50000 0.00000 0.00000 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.66670 0.33330 0.00000 1.00000
  Au2 Au 0.33330 0.66670 0.00000 1.00000
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