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HPd2

Alexandria ALEX

Alex-ID: agm092821985 · Space group: P2_1/m (#11)

Basic Information

Formula
HPd2
Alex-ID
agm092821985
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
66.28
ų
Cell a
2.8800
Å
Cell b
4.9341
Å
Cell c
4.9435
Å
α angle
109.36
°
β angle
89.92
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HPd2
H
2.00 · 33.3%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-27.8372
eV
Raw total energy
-27.8372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_47_spg12

Decomposition

HPd Pd

Computed at

2025-04-14 10:41:05

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: agm092821985).

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 agm092821985
data_agm092821985
_cell_length_a     2.87996
_cell_length_b     4.93405
_cell_length_c     4.94347
_cell_angle_alpha  109.35538
_cell_angle_beta   89.91802
_cell_angle_gamma  89.92018
_cell_volume       66.27547
_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
  H1 H 0.74659 0.46482 0.23997 1.00000
  H2 H 0.25341 0.53518 0.76003 1.00000
  Pd1 Pd 0.74974 0.24606 0.49971 1.00000
  Pd2 Pd 0.25026 0.75394 0.50029 1.00000
  Pd3 Pd 0.24982 0.24700 0.99869 1.00000
  Pd4 Pd 0.75018 0.75300 0.00131 1.00000
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