Navigation

HEAS Data Platform · Materials Science Database

Pa4Bi8Pd3

Alexandria ALEX

Alex-ID: agm005708331 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pa4Bi8Pd3
Alex-ID
agm005708331
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
396.12
ų
Cell a
4.5979
Å
Cell b
4.5979
Å
Cell c
18.7375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Bi8Pd3
Pa
4.00 · 26.7%
Bi
8.00 · 53.3%
Pd
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3497
eV/atom
Corrected total energy
-89.8663
eV
Raw total energy
-89.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.9112
Total magnetisation
1.7665
μB

Additional Information

Prototype ID

A3B4C8_81_spg115

Decomposition

Pa4Bi8Pd3

Computed at

2023-06-29 18:56:02.627382

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: agm005708331).

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 agm005708331
data_agm005708331
_cell_length_a     4.59791
_cell_length_b     4.59791
_cell_length_c     18.73745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.12464
_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
  Pa1 Pa 0.50000 0.00000 0.38489 1.00000
  Pa2 Pa 0.50000 0.00000 0.88909 1.00000
  Pa3 Pa 0.00000 0.50000 0.11091 1.00000
  Pa4 Pa 0.00000 0.50000 0.61511 1.00000
  Bi1 Bi 0.50000 0.00000 0.08354 1.00000
  Bi2 Bi 0.50000 0.00000 0.59427 1.00000
  Bi3 Bi 0.00000 0.50000 0.40573 1.00000
  Bi4 Bi 0.00000 0.50000 0.91646 1.00000
  Bi5 Bi 0.50000 0.50000 0.24642 1.00000
  Bi6 Bi 0.50000 0.50000 0.75358 1.00000
  Bi7 Bi 0.00000 0.00000 0.24598 1.00000
  Bi8 Bi 0.00000 0.00000 0.75402 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link