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Bi2Pd7Pt2

Alexandria ALEX

Alex-ID: agm005570567 · Space group: C2/m (#12)

Basic Information

Formula
Bi2Pd7Pt2
Alex-ID
agm005570567
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.04
ų
Cell a
5.6558
Å
Cell b
6.4864
Å
Cell c
5.6558
Å
α angle
100.85
°
β angle
95.96
°
γ angle
100.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2Pd7Pt2
Bi
2.00 · 18.2%
Pd
7.00 · 63.6%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.0576
eV/atom
Corrected total energy
-56.9209
eV
Raw total energy
-56.9209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
11.2456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

BiPd5 PdPt4 BiPd3

Computed at

2023-06-04 22:37:34.629076

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: agm005570567).

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 agm005570567
data_agm005570567
_cell_length_a     5.65577
_cell_length_b     6.48645
_cell_length_c     5.65577
_cell_angle_alpha  100.84682
_cell_angle_beta   95.95838
_cell_angle_gamma  100.84683
_cell_volume       198.04354
_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 0.71920 1.00000 0.28080 1.00000
  Bi2 Bi 0.28080 0.00000 0.71920 1.00000
  Pd1 Pd 0.10292 0.32939 0.54679 1.00000
  Pd2 Pd 0.45321 0.67061 0.89708 1.00000
  Pd3 Pd 0.89708 0.67061 0.45321 1.00000
  Pd4 Pd 0.54679 0.32939 0.10292 1.00000
  Pd5 Pd 0.00000 0.50000 0.00000 1.00000
  Pd6 Pd 0.17653 0.94502 0.17653 1.00000
  Pd7 Pd 0.82347 0.05498 0.82347 1.00000
  Pt1 Pt 0.60836 0.35152 0.60836 1.00000
  Pt2 Pt 0.39164 0.64848 0.39164 1.00000
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