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Bi3Pb3Au2

Alexandria ALEX

Alex-ID: agm009672192 · Space group: C2/m (#12)

Basic Information

Formula
Bi3Pb3Au2
Alex-ID
agm009672192
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
491.72
ų
Cell a
5.8196
Å
Cell b
5.8196
Å
Cell c
20.3278
Å
α angle
88.08
°
β angle
88.08
°
γ angle
45.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3Pb3Au2
Bi
6.00 · 37.5%
Pb
6.00 · 37.5%
Au
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-58.3025
eV
Raw total energy
-58.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.8694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1693_spg12

Decomposition

BiPbAu Pb2Au Bi

Computed at

2024-03-22 08:58:41.184858

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: agm009672192).

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 agm009672192
data_agm009672192
_cell_length_a     5.81964
_cell_length_b     5.81964
_cell_length_c     20.32775
_cell_angle_alpha  88.08012
_cell_angle_beta   88.08012
_cell_angle_gamma  45.61901
_cell_volume       491.72419
_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 0.04552 0.04552 0.12415 1.00000
  Bi2 Bi 0.94376 0.94376 0.62375 1.00000
  Bi3 Bi 0.05624 0.05624 0.37625 1.00000
  Bi4 Bi 0.95448 0.95448 0.87585 1.00000
  Bi5 Bi 0.33915 0.33915 0.19997 1.00000
  Bi6 Bi 0.66085 0.66085 0.80003 1.00000
  Pb1 Pb 0.35769 0.35769 0.02788 1.00000
  Pb2 Pb 0.63613 0.63613 0.54870 1.00000
  Pb3 Pb 0.36387 0.36387 0.45130 1.00000
  Pb4 Pb 0.64231 0.64231 0.97212 1.00000
  Pb5 Pb 0.62158 0.62158 0.26072 1.00000
  Pb6 Pb 0.37842 0.37842 0.73928 1.00000
  Au1 Au 0.28145 0.28145 0.59375 1.00000
  Au2 Au 0.74240 0.74240 0.11452 1.00000
  Au3 Au 0.25760 0.25760 0.88548 1.00000
  Au4 Au 0.71855 0.71855 0.40625 1.00000
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