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Bi4AsPd2

Alexandria ALEX

Alex-ID: agm096487656 · Space group: P2/m (#10)

Basic Information

Formula
Bi4AsPd2
Alex-ID
agm096487656
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
189.77
ų
Cell a
5.3763
Å
Cell b
4.5375
Å
Cell c
7.7794
Å
α angle
90.00
°
β angle
89.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4AsPd2
Bi
4.00 · 57.1%
As
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.1272
eV/atom
Corrected total energy
-31.4494
eV
Raw total energy
-31.4494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

As2Pd Bi2Pd Bi

Computed at

2025-04-10 14:07:10

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: agm096487656).

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 agm096487656
data_agm096487656
_cell_length_a     5.37627
_cell_length_b     4.53753
_cell_length_c     7.77938
_cell_angle_alpha  90.00222
_cell_angle_beta   89.67110
_cell_angle_gamma  89.99955
_cell_volume       189.77473
_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 0.78564 0.50005 0.82392 1.00000
  Bi2 Bi 0.76196 0.99990 0.35482 1.00000
  Bi3 Bi 0.23721 0.99992 0.64432 1.00000
  Bi4 Bi 0.21557 0.50008 0.17722 1.00000
  As1 As 0.49999 0.00009 0.99917 1.00000
  Pd1 Pd 0.00075 0.00007 0.00045 1.00000
  Pd2 Pd 0.99887 0.49989 0.50010 1.00000
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