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H2Pd

Alexandria ALEX

Alex-ID: agm075480804 · Space group: C2/m (#12)

Basic Information

Formula
H2Pd
Alex-ID
agm075480804
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.10
ų
Cell a
4.1190
Å
Cell b
4.1227
Å
Cell c
5.0768
Å
α angle
68.60
°
β angle
68.67
°
γ angle
89.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2Pd
H
6.00 · 66.7%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-35.3304
eV
Raw total energy
-35.3304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
1.2520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_261_spg12

Decomposition

H4Pd HPd

Computed at

2025-05-28 00:25:29

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: agm075480804).

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 agm075480804
data_agm075480804
_cell_length_a     4.11901
_cell_length_b     4.12265
_cell_length_c     5.07681
_cell_angle_alpha  68.60045
_cell_angle_beta   68.66698
_cell_angle_gamma  89.04323
_cell_volume       74.09513
_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 0.55644 0.12393 0.56408 1.00000
  H2 H 0.81676 0.75945 0.23482 1.00000
  H3 H 0.19284 0.38678 0.23515 1.00000
  H4 H 0.55913 0.50213 0.87598 1.00000
  H5 H 0.93522 0.12945 0.87631 1.00000
  H6 H 0.19552 0.76494 0.54701 1.00000
  Pd1 Pd 0.52824 0.09656 0.22051 1.00000
  Pd2 Pd 0.87598 0.44443 0.55556 1.00000
  Pd3 Pd 0.22371 0.79233 0.89058 1.00000
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