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HEAS Data Platform · Materials Science Database

Bi2PdAu

Alexandria ALEX

Alex-ID: agm002878286 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Bi2PdAu
Alex-ID
agm002878286
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
198.14
ų
Cell a
7.7936
Å
Cell b
7.7936
Å
Cell c
6.4040
Å
α angle
52.52
°
β angle
52.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2PdAu
Au
2.00 · 25.0%
Bi
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2527
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-32.1398
eV
Raw total energy
-32.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Bi2PdAu

Computed at

2016-03-17 08:14:53

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: agm002878286).

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 agm002878286
data_agm002878286
_cell_length_a     7.79360
_cell_length_b     7.79360
_cell_length_c     6.40399
_cell_angle_alpha  52.51922
_cell_angle_beta   52.51922
_cell_angle_gamma  90.00000
_cell_volume       198.13816
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.61038 0.12500 0.25000 1.00000
  Bi2 Bi 0.13962 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.38962 0.75000 1.00000
  Bi4 Bi 0.87500 0.86038 0.75000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
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