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Bi(Pd2Au)3

Alexandria ALEX

Alex-ID: agm006011237 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Bi(Pd2Au)3
Alex-ID
agm006011237
Elements
3
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
362.51
ų
Cell a
7.1928
Å
Cell b
7.1114
Å
Cell c
7.1114
Å
α angle
85.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(Pd2Au)3
Bi
2.00 · 10.0%
Pd
12.00 · 60.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-89.7713
eV
Raw total energy
-89.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
9.2036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_500_spg36

Decomposition

PdAu BiPd5Au2

Computed at

2023-09-19 19:09:56

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: agm006011237).

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 agm006011237
data_agm006011237
_cell_length_a     7.19279
_cell_length_b     7.11137
_cell_length_c     7.11137
_cell_angle_alpha  85.27624
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99994
_cell_volume       362.51499
_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 0.05048 0.64946 0.64946 1.00000
  Bi2 Bi 0.55048 0.35054 0.35054 1.00000
  Pd1 Pd 0.80215 0.35331 0.64395 1.00000
  Pd2 Pd 0.30216 0.35604 0.64669 1.00000
  Pd3 Pd 0.80083 0.49985 0.99812 1.00000
  Pd4 Pd 0.30081 0.00187 0.50015 1.00000
  Pd5 Pd 0.86169 0.87323 0.87323 1.00000
  Pd6 Pd 0.24146 0.87248 0.87248 1.00000
  Pd7 Pd 0.74146 0.12753 0.12753 1.00000
  Pd8 Pd 0.36169 0.12678 0.12678 1.00000
  Pd9 Pd 0.80083 0.99812 0.49985 1.00000
  Pd10 Pd 0.30081 0.50015 0.00187 1.00000
  Pd11 Pd 0.80215 0.64395 0.35331 1.00000
  Pd12 Pd 0.30216 0.64669 0.35604 1.00000
  Au1 Au 0.55157 0.08984 0.78387 1.00000
  Au2 Au 0.05157 0.21614 0.91016 1.00000
  Au3 Au 0.55191 0.68397 0.68397 1.00000
  Au4 Au 0.05191 0.31603 0.31603 1.00000
  Au5 Au 0.05157 0.91016 0.21614 1.00000
  Au6 Au 0.55157 0.78387 0.08984 1.00000
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