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Ba3Bi3Pd8

Alexandria ALEX

Alex-ID: agm008618072 · Space group: Immm (#71)

Basic Information

Formula
Ba3Bi3Pd8
Alex-ID
agm008618072
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
343.16
ų
Cell a
8.8806
Å
Cell b
8.8806
Å
Cell c
8.8806
Å
α angle
147.80
°
β angle
110.16
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Bi3Pd8
Ba
3.00 · 21.4%
Bi
3.00 · 21.4%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1429
eV/atom
Formation energy
-0.3971
eV/atom
Corrected total energy
-64.5133
eV
Raw total energy
-64.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BiPd3 BaPd3 Ba(BiPd)2

Computed at

2024-03-07 12:58:08.594830

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: agm008618072).

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 agm008618072
data_agm008618072
_cell_length_a     8.88060
_cell_length_b     8.88060
_cell_length_c     8.88060
_cell_angle_alpha  147.79943
_cell_angle_beta   110.16238
_cell_angle_gamma  78.99645
_cell_volume       343.15845
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.79219 0.29219 0.50000 1.00000
  Ba3 Ba 0.20781 0.70781 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.23396 0.50000 0.73396 1.00000
  Bi3 Bi 0.76604 0.50000 0.26604 1.00000
  Pd1 Pd 0.90106 0.12517 0.77589 1.00000
  Pd2 Pd 0.09894 0.87483 0.22411 1.00000
  Pd3 Pd 0.34928 0.12517 0.22411 1.00000
  Pd4 Pd 0.65072 0.87483 0.77589 1.00000
  Pd5 Pd 0.17149 0.31974 0.85175 1.00000
  Pd6 Pd 0.82851 0.68026 0.14825 1.00000
  Pd7 Pd 0.46799 0.31974 0.14825 1.00000
  Pd8 Pd 0.53201 0.68026 0.85175 1.00000
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