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Zn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007663763 · Space group: C2/m (#12)

Basic Information

Formula
Zn(H3Pd)2
Alex-ID
agm007663763
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.52
ų
Cell a
4.8515
Å
Cell b
4.9269
Å
Cell c
4.5408
Å
α angle
78.76
°
β angle
113.64
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(H3Pd)2
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.0451
eV/atom
Corrected total energy
-31.5083
eV
Raw total energy
-31.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
1.2351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_372_spg148

Decomposition

H4Pd H2 ZnPd

Computed at

2025-05-27 05:29:15

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: agm007663763).

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 agm007663763
data_agm007663763
_cell_length_a     4.85152
_cell_length_b     4.92689
_cell_length_c     4.54083
_cell_angle_alpha  78.76113
_cell_angle_beta   113.64013
_cell_angle_gamma  119.52751
_cell_volume       86.51601
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22122 0.00092 0.74346 1.00000
  H2 H 0.06316 0.62767 0.29904 1.00000
  H3 H 0.43515 0.37026 0.30001 1.00000
  H4 H 0.77878 0.99908 0.25654 1.00000
  H5 H 0.56485 0.62974 0.69999 1.00000
  H6 H 0.93684 0.37233 0.70096 1.00000
  Pd1 Pd 0.16339 0.32708 0.50014 1.00000
  Pd2 Pd 0.83661 0.67292 0.49986 1.00000
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