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RhPb3Au

Alexandria ALEX

Alex-ID: agm005754064 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RhPb3Au
Alex-ID
agm005754064
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
502.86
ų
Cell a
6.9750
Å
Cell b
7.7295
Å
Cell c
9.8065
Å
α angle
107.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhPb3Au
Rh
4.00 · 20.0%
Pb
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-88.3305
eV
Raw total energy
-88.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
8.2910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_390_spg14

Decomposition

Pb2Au Rh5Pb7 PbAu

Computed at

2023-07-05 14:17:35.746467

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: agm005754064).

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 agm005754064
data_agm005754064
_cell_length_a     6.97501
_cell_length_b     7.72952
_cell_length_c     9.80652
_cell_angle_alpha  107.98784
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.86196
_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 0.31197 0.93454 0.93310 1.00000
  Rh2 Rh 0.68803 0.06546 0.06690 1.00000
  Rh3 Rh 0.81197 0.56546 0.56690 1.00000
  Rh4 Rh 0.18803 0.43454 0.43310 1.00000
  Pb1 Pb 0.33602 0.15460 0.22004 1.00000
  Pb2 Pb 0.66398 0.84540 0.77996 1.00000
  Pb3 Pb 0.83602 0.34540 0.27996 1.00000
  Pb4 Pb 0.16398 0.65460 0.72004 1.00000
  Pb5 Pb 0.99731 0.80878 0.07274 1.00000
  Pb6 Pb 0.00269 0.19122 0.92726 1.00000
  Pb7 Pb 0.49731 0.69122 0.42726 1.00000
  Pb8 Pb 0.50269 0.30878 0.57274 1.00000
  Pb9 Pb 0.51615 0.72004 0.07115 1.00000
  Pb10 Pb 0.48385 0.27996 0.92885 1.00000
  Pb11 Pb 0.01615 0.77996 0.42885 1.00000
  Pb12 Pb 0.98385 0.22004 0.57115 1.00000
  Au1 Au 0.69422 0.99129 0.34193 1.00000
  Au2 Au 0.30578 0.00871 0.65807 1.00000
  Au3 Au 0.19422 0.50871 0.15807 1.00000
  Au4 Au 0.80578 0.49129 0.84193 1.00000
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