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Bi7Pd5Au

Alexandria ALEX

Alex-ID: agm003679923 · Space group: Imm2 (#44)

Basic Information

Formula
Bi7Pd5Au
Alex-ID
agm003679923
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
310.73
ų
Cell a
6.0721
Å
Cell b
7.7760
Å
Cell c
7.7760
Å
α angle
78.58
°
β angle
67.02
°
γ angle
67.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi7Pd5Au
Bi
7.00 · 53.8%
Pd
5.00 · 38.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-58.2602
eV
Raw total energy
-58.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
6.7978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Bi2Pd Bi2PdAu BiPd

Computed at

2022-04-10 07:28:58.196202

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: agm003679923).

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 agm003679923
data_agm003679923
_cell_length_a     6.07212
_cell_length_b     7.77597
_cell_length_c     7.77597
_cell_angle_alpha  78.57812
_cell_angle_beta   67.01802
_cell_angle_gamma  67.01802
_cell_volume       310.73396
_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 0.65070 0.34930 0.34930 1.00000
  Bi2 Bi 0.21516 0.78484 0.78484 1.00000
  Bi3 Bi 0.99321 0.32176 0.69183 1.00000
  Bi4 Bi 0.99321 0.69183 0.32176 1.00000
  Bi5 Bi 0.27240 0.22760 0.22760 1.00000
  Bi6 Bi 0.54417 0.78336 0.12830 1.00000
  Bi7 Bi 0.54417 0.12830 0.78336 1.00000
  Pd1 Pd 0.52153 0.98654 0.47328 1.00000
  Pd2 Pd 0.01865 0.98654 0.47328 1.00000
  Pd3 Pd 0.52153 0.47328 0.98654 1.00000
  Pd4 Pd 0.01865 0.47328 0.98654 1.00000
  Pd5 Pd 0.77379 0.72621 0.72621 1.00000
  Au1 Au 0.93284 0.06716 0.06716 1.00000
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