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RbPbAu

Alexandria ALEX

Alex-ID: agm016178809 · Space group: C2/m (#12)

Basic Information

Formula
RbPbAu
Alex-ID
agm016178809
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.83
ų
Cell a
4.9614
Å
Cell b
6.7217
Å
Cell c
6.8206
Å
α angle
97.58
°
β angle
111.28
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPbAu
Rb
2.00 · 33.3%
Pb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.2269
eV/atom
Corrected total energy
-17.2677
eV
Raw total energy
-17.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1950
eV
DOS at Fermi level
2.4216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

RbPb2Au Rb3Pb4Au Rb2PbAu3

Computed at

2025-04-16 17:35:46

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: agm016178809).

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 agm016178809
data_agm016178809
_cell_length_a     4.96144
_cell_length_b     6.72174
_cell_length_c     6.82062
_cell_angle_alpha  97.58347
_cell_angle_beta   111.27820
_cell_angle_gamma  89.97766
_cell_volume       209.82601
_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 0.62612 0.35540 0.75273 1.00000
  Rb2 Rb 0.37388 0.64460 0.24727 1.00000
  Pb1 Pb 0.08852 0.84522 0.67706 1.00000
  Pb2 Pb 0.91148 0.15478 0.32294 1.00000
  Au1 Au 0.70320 0.89478 0.90624 1.00000
  Au2 Au 0.29680 0.10522 0.09376 1.00000
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