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Bi8Pd6Au

Alexandria ALEX

Alex-ID: agm072107947 · Space group: R-3 (#148)

Basic Information

Formula
Bi8Pd6Au
Alex-ID
agm072107947
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
361.92
ų
Cell a
7.1518
Å
Cell b
7.1518
Å
Cell c
7.1518
Å
α angle
85.05
°
β angle
85.05
°
γ angle
85.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi8Pd6Au
Bi
8.00 · 53.3%
Pd
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.1596
eV/atom
Corrected total energy
-67.8764
eV
Raw total energy
-67.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

Bi2Pd Bi2PdAu BiPd

Computed at

2024-10-07 01:32:31.601747

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: agm072107947).

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 agm072107947
data_agm072107947
_cell_length_a     7.15176
_cell_length_b     7.15176
_cell_length_c     7.15176
_cell_angle_alpha  85.04884
_cell_angle_beta   85.04884
_cell_angle_gamma  85.04884
_cell_volume       361.92371
_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 0.75921 0.75921 0.75921 1.00000
  Bi2 Bi 0.24079 0.24079 0.24079 1.00000
  Bi3 Bi 0.21401 0.62954 0.90076 1.00000
  Bi4 Bi 0.62954 0.90076 0.21401 1.00000
  Bi5 Bi 0.90076 0.21401 0.62954 1.00000
  Bi6 Bi 0.78599 0.37046 0.09924 1.00000
  Bi7 Bi 0.37046 0.09924 0.78599 1.00000
  Bi8 Bi 0.09924 0.78599 0.37046 1.00000
  Pd1 Pd 0.78138 0.57055 0.42732 1.00000
  Pd2 Pd 0.57055 0.42732 0.78138 1.00000
  Pd3 Pd 0.42732 0.78138 0.57055 1.00000
  Pd4 Pd 0.21862 0.42945 0.57268 1.00000
  Pd5 Pd 0.42945 0.57268 0.21862 1.00000
  Pd6 Pd 0.57268 0.21862 0.42945 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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