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Zn(H2Pd)3

Alexandria ALEX

Alex-ID: agm007690125 · Space group: Pm (#6)

Basic Information

Formula
Zn(H2Pd)3
Alex-ID
agm007690125
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
93.68
ų
Cell a
2.8403
Å
Cell b
4.6589
Å
Cell c
7.3133
Å
α angle
104.53
°
β angle
90.00
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(H2Pd)3
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1127
eV/atom
Formation energy
-0.0865
eV/atom
Corrected total energy
-37.1602
eV
Raw total energy
-37.1602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
0.7758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_876_spg8

Decomposition

ZnHPd2 H4Pd ZnPd

Computed at

2025-05-27 05:39:21

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: agm007690125).

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 agm007690125
data_agm007690125
_cell_length_a     2.84027
_cell_length_b     4.65893
_cell_length_c     7.31334
_cell_angle_alpha  104.53496
_cell_angle_beta   89.99566
_cell_angle_gamma  90.21845
_cell_volume       93.67641
_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
  Zn1 Zn 0.99777 0.62209 0.54254 1.00000
  H1 H 0.00163 0.31177 0.62952 1.00000
  H2 H 0.50114 0.30899 0.97079 1.00000
  H3 H 0.00078 0.98057 0.27097 1.00000
  H4 H 0.99881 0.47493 0.25372 1.00000
  H5 H 0.49932 0.87695 0.04597 1.00000
  H6 H 0.99979 0.94754 0.78546 1.00000
  Pd1 Pd 0.00038 0.12859 0.05279 1.00000
  Pd2 Pd 0.50058 0.11591 0.68913 1.00000
  Pd3 Pd 0.49980 0.73266 0.25911 1.00000
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