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Bi(H4Pd3)2

Alexandria ALEX

Alex-ID: agm006038240 · Space group: R-3 (#148)

Basic Information

Formula
Bi(H4Pd3)2
Alex-ID
agm006038240
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
149.69
ų
Cell a
5.3554
Å
Cell b
5.3554
Å
Cell c
5.3554
Å
α angle
97.15
°
β angle
97.15
°
γ angle
97.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(H4Pd3)2
Bi
1.00 · 6.7%
H
8.00 · 53.3%
Pd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-0.1006
eV/atom
Corrected total energy
-62.4652
eV
Raw total energy
-62.4652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_104_spg148

Decomposition

H4Pd HPd BiPd

Computed at

2023-07-10 11:40:04.964700

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: agm006038240).

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 agm006038240
data_agm006038240
_cell_length_a     5.35542
_cell_length_b     5.35543
_cell_length_c     5.35543
_cell_angle_alpha  97.14610
_cell_angle_beta   97.14611
_cell_angle_gamma  97.14610
_cell_volume       149.68577
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.70330 0.70330 0.70330 1.00000
  H2 H 0.29670 0.29670 0.29670 1.00000
  H3 H 0.54076 0.82498 0.36332 1.00000
  H4 H 0.82498 0.36332 0.54076 1.00000
  H5 H 0.36332 0.54076 0.82498 1.00000
  H6 H 0.45924 0.17502 0.63668 1.00000
  H7 H 0.17502 0.63668 0.45924 1.00000
  H8 H 0.63668 0.45924 0.17502 1.00000
  Pd1 Pd 0.70932 0.41684 0.85419 1.00000
  Pd2 Pd 0.41684 0.85419 0.70932 1.00000
  Pd3 Pd 0.85419 0.70932 0.41684 1.00000
  Pd4 Pd 0.29068 0.58316 0.14581 1.00000
  Pd5 Pd 0.58316 0.14581 0.29068 1.00000
  Pd6 Pd 0.14581 0.29068 0.58316 1.00000
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