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Bi4Pd5Pt2

Alexandria ALEX

Alex-ID: agm005677101 · Space group: P2/m (#10)

Basic Information

Formula
Bi4Pd5Pt2
Alex-ID
agm005677101
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.76
ų
Cell a
3.6957
Å
Cell b
7.2245
Å
Cell c
8.5239
Å
α angle
82.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4Pd5Pt2
Bi
4.00 · 36.4%
Pd
5.00 · 45.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1601
eV/atom
Corrected total energy
-55.4257
eV
Raw total energy
-55.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
4.9721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_191_spg10

Decomposition

Bi2Pd5 BiPt

Computed at

2023-06-22 07:59:51.797637

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: agm005677101).

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 agm005677101
data_agm005677101
_cell_length_a     3.69568
_cell_length_b     7.22454
_cell_length_c     8.52390
_cell_angle_alpha  82.74490
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.76245
_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 0.50000 0.24615 0.58458 1.00000
  Bi2 Bi 0.50000 0.78214 0.88796 1.00000
  Bi3 Bi 0.50000 0.75385 0.41542 1.00000
  Bi4 Bi 0.50000 0.21786 0.11204 1.00000
  Pd1 Pd 0.00000 0.47928 0.32979 1.00000
  Pd2 Pd 0.00000 0.84185 0.13399 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.15815 0.86601 1.00000
  Pd5 Pd 0.00000 0.52072 0.67021 1.00000
  Pt1 Pt 0.00000 0.90555 0.64786 1.00000
  Pt2 Pt 0.00000 0.09445 0.35214 1.00000
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