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BiPdPb5

Alexandria ALEX

Alex-ID: agm005758790 · Space group: C2/c (#15)

Basic Information

Formula
BiPdPb5
Alex-ID
agm005758790
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
422.10
ų
Cell a
7.5639
Å
Cell b
8.0301
Å
Cell c
8.0301
Å
α angle
112.35
°
β angle
78.67
°
γ angle
78.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiPdPb5
Bi
2.00 · 14.3%
Pd
2.00 · 14.3%
Pb
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-55.1959
eV
Raw total energy
-55.1959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_528_spg15

Decomposition

PdPb4 Bi2Pd Pb

Computed at

2023-07-14 23:51:25.040850

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: agm005758790).

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 agm005758790
data_agm005758790
_cell_length_a     7.56386
_cell_length_b     8.03005
_cell_length_c     8.03005
_cell_angle_alpha  112.34698
_cell_angle_beta   78.67384
_cell_angle_gamma  78.67386
_cell_volume       422.09551
_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 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.41809 0.58191 1.00000
  Pd2 Pd 0.25000 0.58191 0.41809 1.00000
  Pb1 Pb 0.84320 0.62389 0.93174 1.00000
  Pb2 Pb 0.64895 0.45396 0.26156 1.00000
  Pb3 Pb 0.34320 0.93174 0.62389 1.00000
  Pb4 Pb 0.75000 0.20472 0.79528 1.00000
  Pb5 Pb 0.85105 0.73844 0.54604 1.00000
  Pb6 Pb 0.14895 0.26156 0.45396 1.00000
  Pb7 Pb 0.25000 0.79528 0.20472 1.00000
  Pb8 Pb 0.65680 0.06826 0.37611 1.00000
  Pb9 Pb 0.35105 0.54604 0.73844 1.00000
  Pb10 Pb 0.15680 0.37611 0.06826 1.00000
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