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BiH6Pd

Alexandria ALEX

Alex-ID: agm079397285 · Space group: P-1 (#2)

Basic Information

Formula
BiH6Pd
Alex-ID
agm079397285
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.72
ų
Cell a
4.9934
Å
Cell b
5.0526
Å
Cell c
5.0362
Å
α angle
61.59
°
β angle
64.70
°
γ angle
61.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiH6Pd
Bi
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2702
eV/atom
Formation energy
0.1728
eV/atom
Corrected total energy
-27.1294
eV
Raw total energy
-27.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

BiH9 H4Pd BiPd

Computed at

2025-06-26 03:30:44

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: agm079397285).

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 agm079397285
data_agm079397285
_cell_length_a     4.99338
_cell_length_b     5.05262
_cell_length_c     5.03616
_cell_angle_alpha  61.59181
_cell_angle_beta   64.70024
_cell_angle_gamma  61.30564
_cell_volume       94.72079
_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 0.93745 0.06256 0.06243 1.00000
  H1 H 0.21749 0.64175 0.34194 1.00000
  H2 H 0.28541 0.27314 0.83401 1.00000
  H3 H 0.72961 0.29416 0.39005 1.00000
  H4 H 0.58963 0.85177 0.29098 1.00000
  H5 H 0.14538 0.83067 0.73501 1.00000
  H6 H 0.65748 0.48347 0.78308 1.00000
  Pd1 Pd 0.43754 0.56248 0.56250 1.00000
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