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Bi8Pd4I

Alexandria ALEX

Alex-ID: agm097828659 · Space group: P1 (#1)

Basic Information

Formula
Bi8Pd4I
Alex-ID
agm097828659
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
372.43
ų
Cell a
3.4829
Å
Cell b
10.7872
Å
Cell c
10.8878
Å
α angle
67.54
°
β angle
90.21
°
γ angle
80.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi8Pd4I
Bi
8.00 · 61.5%
Pd
4.00 · 30.8%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-55.2668
eV
Raw total energy
-55.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_787_spg8

Decomposition

Bi2Pd BiPd BiI3

Computed at

2025-06-18 01:28:24

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: agm097828659).

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 agm097828659
data_agm097828659
_cell_length_a     3.48285
_cell_length_b     10.78716
_cell_length_c     10.88777
_cell_angle_alpha  67.54479
_cell_angle_beta   90.20585
_cell_angle_gamma  80.95711
_cell_volume       372.43212
_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 0.65904 0.37979 0.04484 1.00000
  Bi2 Bi 0.51209 0.66802 0.32828 1.00000
  Bi3 Bi 0.49389 0.70819 0.62179 1.00000
  Bi4 Bi 0.34215 0.01846 0.70824 1.00000
  Bi5 Bi 0.28771 0.11656 0.32312 1.00000
  Bi6 Bi 0.67040 0.34901 0.42950 1.00000
  Bi7 Bi 0.68819 0.31700 0.75715 1.00000
  Bi8 Bi 0.51356 0.67585 0.01921 1.00000
  Pd1 Pd 0.95733 0.78625 0.80147 1.00000
  Pd2 Pd 0.09882 0.49968 0.81984 1.00000
  Pd3 Pd 0.10074 0.49384 0.55006 1.00000
  Pd4 Pd 0.86452 0.96564 0.52493 1.00000
  I1 I 0.31156 0.02171 0.07156 1.00000
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