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B(HPd2)2

Alexandria ALEX

Alex-ID: agm096791017 · Space group: P2 (#3)

Basic Information

Formula
B(HPd2)2
Alex-ID
agm096791017
Elements
3
Sites
7
Space group
P2 (#3)
Crystal system
monoclinic
Volume
76.36
ų
Cell a
3.2561
Å
Cell b
4.9638
Å
Cell c
4.8187
Å
α angle
78.67
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B(HPd2)2
B
1.00 · 14.3%
H
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.1704
eV/atom
Corrected total energy
-35.1210
eV
Raw total energy
-35.1210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_136_spg10

Decomposition

HPd BPd2

Computed at

2025-04-10 19:02:41

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: agm096791017).

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 agm096791017
data_agm096791017
_cell_length_a     3.25610
_cell_length_b     4.96377
_cell_length_c     4.81870
_cell_angle_alpha  78.66655
_cell_angle_beta   89.99620
_cell_angle_gamma  90.00678
_cell_volume       76.36376
_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 0.90961 0.49999 0.99998 1.00000
  H1 H 0.22975 0.00002 0.00000 1.00000
  H2 H 0.67453 1.00000 0.49995 1.00000
  Pd1 Pd 0.41613 0.26601 0.21593 1.00000
  Pd2 Pd 0.92684 0.23468 0.71400 1.00000
  Pd3 Pd 0.92693 0.76524 0.28601 1.00000
  Pd4 Pd 0.41622 0.73406 0.78414 1.00000
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