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Bi5(AsPd6)2

Alexandria ALEX

Alex-ID: agm003370982 · Space group: C2/m (#12)

Basic Information

Formula
Bi5(AsPd6)2
Alex-ID
agm003370982
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.63
ų
Cell a
7.1419
Å
Cell b
8.3902
Å
Cell c
6.8597
Å
α angle
95.81
°
β angle
90.00
°
γ angle
115.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5(AsPd6)2
Bi
5.00 · 26.3%
As
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-95.3415
eV
Raw total energy
-95.3415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0801
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_64_spg12

Decomposition

Bi(AsPd4)2 BiPd

Computed at

2022-02-06 13:15:05.481689

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: agm003370982).

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 agm003370982
data_agm003370982
_cell_length_a     7.14194
_cell_length_b     8.39017
_cell_length_c     6.85975
_cell_angle_alpha  95.80700
_cell_angle_beta   90.00000
_cell_angle_gamma  115.18947
_cell_volume       369.62932
_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 0.19749 0.39499 0.75183 1.00000
  Bi2 Bi 0.25954 0.51907 0.28910 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.74046 0.48093 0.71090 1.00000
  Bi5 Bi 0.80251 0.60501 0.24817 1.00000
  As1 As 0.70574 1.00000 1.00000 1.00000
  As2 As 0.29426 0.00000 0.00000 1.00000
  Pd1 Pd 0.07306 0.14612 0.14789 1.00000
  Pd2 Pd 0.14362 0.67690 0.98762 1.00000
  Pd3 Pd 0.53328 0.67690 0.98762 1.00000
  Pd4 Pd 0.17103 0.74853 0.57849 1.00000
  Pd5 Pd 0.57750 0.74853 0.57849 1.00000
  Pd6 Pd 0.53362 0.06724 0.71285 1.00000
  Pd7 Pd 0.46638 0.93276 0.28715 1.00000
  Pd8 Pd 0.82897 0.25147 0.42151 1.00000
  Pd9 Pd 0.42250 0.25147 0.42151 1.00000
  Pd10 Pd 0.85638 0.32310 0.01238 1.00000
  Pd11 Pd 0.46672 0.32310 0.01238 1.00000
  Pd12 Pd 0.92694 0.85388 0.85211 1.00000
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