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Ba(Bi2Pd)4

Alexandria ALEX

Alex-ID: agm097901468 · Space group: Pm (#6)

Basic Information

Formula
Ba(Bi2Pd)4
Alex-ID
agm097901468
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
381.76
ų
Cell a
4.4125
Å
Cell b
10.0528
Å
Cell c
10.0570
Å
α angle
58.84
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Bi2Pd)4
Ba
1.00 · 7.7%
Bi
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.2567
eV/atom
Corrected total energy
-57.0782
eV
Raw total energy
-57.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
9.7556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1167_spg6

Decomposition

BaBi2Pd Bi2Pd

Computed at

2025-06-18 00:19:30

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: agm097901468).

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 agm097901468
data_agm097901468
_cell_length_a     4.41247
_cell_length_b     10.05277
_cell_length_c     10.05700
_cell_angle_alpha  58.84448
_cell_angle_beta   90.00929
_cell_angle_gamma  90.01580
_cell_volume       381.76079
_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 0.11520 0.02682 0.02471 1.00000
  Bi1 Bi 0.61503 0.34064 0.01858 1.00000
  Bi2 Bi 0.61534 0.68086 0.34496 1.00000
  Bi3 Bi 0.11576 0.67317 0.67203 1.00000
  Bi4 Bi 0.61564 0.03710 0.67499 1.00000
  Bi5 Bi 0.61548 0.00801 0.34133 1.00000
  Bi6 Bi 0.11535 0.34287 0.34180 1.00000
  Bi7 Bi 0.61531 0.34186 0.69295 1.00000
  Bi8 Bi 0.61544 0.68399 0.02914 1.00000
  Pd1 Pd 0.11549 0.84198 0.83566 1.00000
  Pd2 Pd 0.11514 0.50832 0.00991 1.00000
  Pd3 Pd 0.11531 0.50338 0.51092 1.00000
  Pd4 Pd 0.11554 0.01100 0.50304 1.00000
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