Navigation

HEAS Data Platform · Materials Science Database

Bi3Pd2Au

Alexandria ALEX

Alex-ID: agm003423027 · Space group: Ibam (#72)

Basic Information

Formula
Bi3Pd2Au
Alex-ID
agm003423027
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
301.38
ų
Cell a
6.9255
Å
Cell b
7.1249
Å
Cell c
7.8732
Å
α angle
116.90
°
β angle
116.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3Pd2Au
Bi
6.00 · 50.0%
Pd
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-52.4577
eV
Raw total energy
-52.4577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.3745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Bi2PdAu BiPd

Computed at

2022-02-13 21:05:32.653397

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: agm003423027).

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 agm003423027
data_agm003423027
_cell_length_a     6.92545
_cell_length_b     7.12486
_cell_length_c     7.87323
_cell_angle_alpha  116.90251
_cell_angle_beta   116.09175
_cell_angle_gamma  90.00000
_cell_volume       301.38137
_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 0.50000 0.25000 0.00000 1.00000
  Bi2 Bi 0.50000 0.75000 0.00000 1.00000
  Bi3 Bi 0.79230 0.04230 0.58460 1.00000
  Bi4 Bi 0.20770 0.45770 0.41540 1.00000
  Bi5 Bi 0.20770 0.95770 0.41540 1.00000
  Bi6 Bi 0.79230 0.54230 0.58460 1.00000
  Pd1 Pd 0.55106 0.35827 0.71655 1.00000
  Pd2 Pd 0.83451 0.14173 0.28345 1.00000
  Pd3 Pd 0.16549 0.85827 0.71655 1.00000
  Pd4 Pd 0.44894 0.64173 0.28345 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
Get direct link