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B(HPd4)2

Alexandria ALEX

Alex-ID: agm005883166 · Space group: P-3m1 (#164)

Basic Information

Formula
B(HPd4)2
Alex-ID
agm005883166
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
140.23
ų
Cell a
4.8660
Å
Cell b
5.7665
Å
Cell c
5.7665
Å
α angle
60.07
°
β angle
89.88
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B(HPd4)2
B
1.00 · 9.1%
H
2.00 · 18.2%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-56.0946
eV
Raw total energy
-56.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_282_spg164

Decomposition

BPd6 HPd

Computed at

2023-07-10 05:37:04.330642

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: agm005883166).

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 agm005883166
data_agm005883166
_cell_length_a     4.86603
_cell_length_b     5.76648
_cell_length_c     5.76648
_cell_angle_alpha  60.07061
_cell_angle_beta   89.88002
_cell_angle_gamma  89.88002
_cell_volume       140.22783
_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
  B1 B 0.00000 0.00000 0.00000 1.00000
  H1 H 0.42892 0.33303 0.33303 1.00000
  H2 H 0.57108 0.66697 0.66697 1.00000
  Pd1 Pd 0.25856 0.66796 0.16600 1.00000
  Pd2 Pd 0.74144 0.83400 0.33204 1.00000
  Pd3 Pd 0.25845 0.16581 0.16581 1.00000
  Pd4 Pd 0.74155 0.83419 0.83419 1.00000
  Pd5 Pd 0.25856 0.16600 0.66796 1.00000
  Pd6 Pd 0.74144 0.33204 0.83400 1.00000
  Pd7 Pd 0.77775 0.33341 0.33341 1.00000
  Pd8 Pd 0.22225 0.66659 0.66659 1.00000
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