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Rh2Pb4Au

Alexandria ALEX

Alex-ID: agm040765129 · Space group: C2/m (#12)

Basic Information

Formula
Rh2Pb4Au
Alex-ID
agm040765129
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.52
ų
Cell a
7.1791
Å
Cell b
7.1791
Å
Cell c
7.1166
Å
α angle
64.89
°
β angle
115.11
°
γ angle
149.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2Pb4Au
Rh
2.00 · 28.6%
Pb
4.00 · 57.1%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-33.2904
eV
Raw total energy
-33.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Pb2Au Rh5Pb7 PbAu

Computed at

2025-03-07 07:45:55

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: agm040765129).

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 agm040765129
data_agm040765129
_cell_length_a     7.17912
_cell_length_b     7.17912
_cell_length_c     7.11662
_cell_angle_alpha  64.89030
_cell_angle_beta   115.10970
_cell_angle_gamma  149.84204
_cell_volume       165.52009
_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 0.08431 0.91569 0.43267 1.00000
  Rh2 Rh 0.91569 0.08431 0.56733 1.00000
  Pb1 Pb 0.40343 0.59657 0.24662 1.00000
  Pb2 Pb 0.59657 0.40343 0.75338 1.00000
  Pb3 Pb 0.31291 0.68709 0.72067 1.00000
  Pb4 Pb 0.68709 0.31291 0.27933 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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