Navigation

HEAS Data Platform · Materials Science Database

BiHPd3Pb

Alexandria ALEX

Alex-ID: agm005028811 · Space group: C2/c (#15)

Basic Information

Formula
BiHPd3Pb
Alex-ID
agm005028811
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.86
ų
Cell a
5.7651
Å
Cell b
6.1176
Å
Cell c
7.2981
Å
α angle
65.22
°
β angle
79.59
°
γ angle
64.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiHPd3Pb
Bi
2.00 · 16.7%
H
2.00 · 16.7%
Pd
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-54.6180
eV
Raw total energy
-54.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0914
eV
DOS at Fermi level
4.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_565_spg15

Decomposition

BiPd2Pb H2Pd3Pb BiPd

Computed at

2022-07-05 20:17:53.854032

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: agm005028811).

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 agm005028811
data_agm005028811
_cell_length_a     5.76514
_cell_length_b     6.11762
_cell_length_c     7.29806
_cell_angle_alpha  65.22053
_cell_angle_beta   79.58963
_cell_angle_gamma  64.46085
_cell_volume       210.86185
_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 0.25000 0.25366 0.49268 1.00000
  Bi2 Bi 0.75000 0.74634 0.50732 1.00000
  H1 H 0.75000 0.03555 0.92890 1.00000
  H2 H 0.25000 0.96445 0.07110 1.00000
  Pd1 Pd 0.50783 0.84270 0.89689 1.00000
  Pd2 Pd 0.99217 0.26041 0.89689 1.00000
  Pd3 Pd 0.75000 0.17944 0.64112 1.00000
  Pd4 Pd 0.49217 0.15730 0.10311 1.00000
  Pd5 Pd 0.00783 0.73959 0.10311 1.00000
  Pd6 Pd 0.25000 0.82056 0.35888 1.00000
  Pb1 Pb 0.25000 0.61022 0.77956 1.00000
  Pb2 Pb 0.75000 0.38978 0.22044 1.00000
Get direct link