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Rb6PbAu2

Alexandria ALEX

Alex-ID: agm005808472 · Space group: Immm (#71)

Basic Information

Formula
Rb6PbAu2
Alex-ID
agm005808472
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
880.13
ų
Cell a
10.5028
Å
Cell b
10.5028
Å
Cell c
10.5028
Å
α angle
101.87
°
β angle
112.68
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6PbAu2
Rb
12.00 · 66.7%
Pb
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-0.1592
eV/atom
Corrected total energy
-35.0031
eV
Raw total energy
-35.0031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
8.8521
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Rb5Au3 RbPb Rb

Computed at

2023-07-09 07:35:10.821796

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: agm005808472).

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 agm005808472
data_agm005808472
_cell_length_a     10.50283
_cell_length_b     10.50283
_cell_length_c     10.50283
_cell_angle_alpha  101.86524
_cell_angle_beta   112.67813
_cell_angle_gamma  114.13171
_cell_volume       880.12904
_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 0.52685 0.82109 0.70577 1.00000
  Rb2 Rb 0.47315 0.17892 0.29423 1.00000
  Rb3 Rb 0.11532 0.82109 0.29423 1.00000
  Rb4 Rb 0.88468 0.17891 0.70577 1.00000
  Rb5 Rb 0.81609 0.06833 0.25224 1.00000
  Rb6 Rb 0.18391 0.93167 0.74776 1.00000
  Rb7 Rb 0.18391 0.43614 0.25224 1.00000
  Rb8 Rb 0.81609 0.56386 0.74776 1.00000
  Rb9 Rb 0.67499 0.34936 0.02435 1.00000
  Rb10 Rb 0.32501 0.65064 0.97565 1.00000
  Rb11 Rb 0.32501 0.34936 0.67438 1.00000
  Rb12 Rb 0.67499 0.65064 0.32562 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.12084 0.62084 1.00000
  Au2 Au 0.50000 0.87916 0.37916 1.00000
  Au3 Au 0.73019 0.73019 1.00000 1.00000
  Au4 Au 0.26981 0.26981 0.00000 1.00000
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