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Bi2Pb9Au

Alexandria ALEX

Alex-ID: agm101761802 · Space group: Pm (#6)

Basic Information

Formula
Bi2Pb9Au
Alex-ID
agm101761802
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
387.10
ų
Cell a
10.1929
Å
Cell b
3.4752
Å
Cell c
11.7241
Å
α angle
90.00
°
β angle
111.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Pb9Au
Bi
2.00 · 16.7%
Pb
9.00 · 75.0%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-43.8304
eV
Raw total energy
-43.8304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Pb2Au Bi Pb

Computed at

2025-05-18 11:37:53

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: agm101761802).

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 agm101761802
data_agm101761802
_cell_length_a     10.19287
_cell_length_b     3.47519
_cell_length_c     11.72412
_cell_angle_alpha  90.00000
_cell_angle_beta   111.23309
_cell_angle_gamma  90.00000
_cell_volume       387.10142
_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
  Bi1 Bi 0.28832 0.00000 0.64836 1.00000
  Bi2 Bi 0.70228 0.00000 0.22619 1.00000
  Pb1 Pb 0.12806 0.50000 0.91800 1.00000
  Pb2 Pb 0.43087 0.00000 0.96146 1.00000
  Pb3 Pb 0.51627 0.00000 0.50705 1.00000
  Pb4 Pb 0.59502 0.50000 0.79850 1.00000
  Pb5 Pb 0.86565 0.50000 0.06640 1.00000
  Pb6 Pb 0.83211 0.50000 0.67406 1.00000
  Pb7 Pb 0.40777 0.50000 0.22453 1.00000
  Pb8 Pb 0.94674 0.00000 0.48627 1.00000
  Pb9 Pb 0.16029 0.50000 0.35916 1.00000
  Au1 Au 0.12660 0.00000 0.13001 1.00000
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