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Rh6Pb8Au

Alexandria ALEX

Alex-ID: agm072140709 · Space group: R-3 (#148)

Basic Information

Formula
Rh6Pb8Au
Alex-ID
agm072140709
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
348.51
ų
Cell a
7.0375
Å
Cell b
7.0375
Å
Cell c
7.0375
Å
α angle
89.59
°
β angle
89.59
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh6Pb8Au
Rh
6.00 · 40.0%
Pb
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.0121
eV/atom
Corrected total energy
-77.2344
eV
Raw total energy
-77.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

RhPb Rh5Pb7 PbAu

Computed at

2024-10-07 05:01:40.787355

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: agm072140709).

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 agm072140709
data_agm072140709
_cell_length_a     7.03746
_cell_length_b     7.03746
_cell_length_c     7.03746
_cell_angle_alpha  89.59300
_cell_angle_beta   89.59300
_cell_angle_gamma  89.59300
_cell_volume       348.50954
_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
  Rh1 Rh 0.56774 0.44222 0.77774 1.00000
  Rh2 Rh 0.44222 0.77774 0.56774 1.00000
  Rh3 Rh 0.77774 0.56774 0.44222 1.00000
  Rh4 Rh 0.43226 0.55778 0.22226 1.00000
  Rh5 Rh 0.55778 0.22226 0.43226 1.00000
  Rh6 Rh 0.22226 0.43226 0.55778 1.00000
  Pb1 Pb 0.77059 0.77059 0.77059 1.00000
  Pb2 Pb 0.22941 0.22941 0.22941 1.00000
  Pb3 Pb 0.63690 0.89086 0.24144 1.00000
  Pb4 Pb 0.89086 0.24144 0.63690 1.00000
  Pb5 Pb 0.24144 0.63690 0.89086 1.00000
  Pb6 Pb 0.36310 0.10914 0.75856 1.00000
  Pb7 Pb 0.10914 0.75856 0.36310 1.00000
  Pb8 Pb 0.75856 0.36310 0.10914 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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