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Bi3(PbAu2)2

Alexandria ALEX

Alex-ID: agm005691725 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Bi3(PbAu2)2
Alex-ID
agm005691725
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
483.98
ų
Cell a
4.7751
Å
Cell b
6.2285
Å
Cell c
16.2729
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3(PbAu2)2
Bi
6.00 · 33.3%
Pb
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.0119
eV/atom
Corrected total energy
-64.5523
eV
Raw total energy
-64.5523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_3_spg58

Decomposition

BiPbAu BiPbAu2 Bi2Au

Computed at

2023-06-26 18:37:13.104129

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: agm005691725).

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 agm005691725
data_agm005691725
_cell_length_a     4.77511
_cell_length_b     6.22845
_cell_length_c     16.27290
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.98085
_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 0.00000 0.30881 0.80159 1.00000
  Bi2 Bi 0.50000 0.80881 0.69841 1.00000
  Bi3 Bi 0.00000 0.69119 0.19841 1.00000
  Bi4 Bi 0.50000 0.19119 0.30159 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
  Bi6 Bi 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.83224 0.40901 1.00000
  Pb2 Pb 0.50000 0.33224 0.09099 1.00000
  Pb3 Pb 0.00000 0.16776 0.59099 1.00000
  Pb4 Pb 0.50000 0.66776 0.90901 1.00000
  Au1 Au 0.50000 0.18838 0.90439 1.00000
  Au2 Au 0.50000 0.81162 0.09561 1.00000
  Au3 Au 0.00000 0.18610 0.18429 1.00000
  Au4 Au 0.00000 0.31162 0.40439 1.00000
  Au5 Au 0.50000 0.68610 0.31571 1.00000
  Au6 Au 0.00000 0.81390 0.81571 1.00000
  Au7 Au 0.00000 0.68838 0.59561 1.00000
  Au8 Au 0.50000 0.31390 0.68429 1.00000
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