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Bi2Pd3

Alexandria ALEX

Alex-ID: agm084002867 · Space group: C2/m (#12)

Basic Information

Formula
Bi2Pd3
Alex-ID
agm084002867
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.29
ų
Cell a
5.0067
Å
Cell b
5.0067
Å
Cell c
5.7551
Å
α angle
83.01
°
β angle
96.99
°
γ angle
130.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Pd3
Bi
2.00 · 40.0%
Pd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-24.6496
eV
Raw total energy
-24.6496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0601
eV
DOS at Fermi level
2.2676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_133_spg164

Decomposition

Bi2Pd5 BiPd

Computed at

2025-02-25 20:26:16

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: agm084002867).

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 agm084002867
data_agm084002867
_cell_length_a     5.00669
_cell_length_b     5.00669
_cell_length_c     5.75510
_cell_angle_alpha  83.01050
_cell_angle_beta   96.98950
_cell_angle_gamma  130.76003
_cell_volume       108.28870
_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 0.37115 0.62885 0.69451 1.00000
  Bi2 Bi 0.62885 0.37115 0.30549 1.00000
  Pd1 Pd 0.68719 0.31281 0.82265 1.00000
  Pd2 Pd 0.31281 0.68719 0.17735 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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