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BiH6Pd

Alexandria ALEX

Alex-ID: agm006603232 · Space group: R-3m (#166)

Basic Information

Formula
BiH6Pd
Alex-ID
agm006603232
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
74.11
ų
Cell a
4.2548
Å
Cell b
4.2624
Å
Cell c
4.2671
Å
α angle
99.00
°
β angle
99.10
°
γ angle
99.18
°

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
0.3210
eV/atom
Formation energy
0.2236
eV/atom
Corrected total energy
-26.7234
eV
Raw total energy
-26.7234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_0_spg166

Decomposition

BiH9 H4Pd BiPd

Computed at

2025-06-26 03:26:09

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: agm006603232).

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 agm006603232
data_agm006603232
_cell_length_a     4.25478
_cell_length_b     4.26236
_cell_length_c     4.26710
_cell_angle_alpha  98.99634
_cell_angle_beta   99.10227
_cell_angle_gamma  99.17943
_cell_volume       74.11187
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.27045 0.88609 0.27009 1.00000
  H2 H 0.27111 0.27050 0.88684 1.00000
  H3 H 0.72889 0.72950 0.11316 1.00000
  H4 H 0.72955 0.11391 0.72991 1.00000
  H5 H 0.11465 0.73044 0.73082 1.00000
  H6 H 0.88535 0.26956 0.26918 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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