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ZnH4Pd

Alexandria ALEX

Alex-ID: agm007366202 · Space group: P-1 (#2)

Basic Information

Formula
ZnH4Pd
Alex-ID
agm007366202
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
64.11
ų
Cell a
3.2170
Å
Cell b
4.3836
Å
Cell c
5.1267
Å
α angle
114.53
°
β angle
101.55
°
γ angle
80.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH4Pd
Zn
1.00 · 16.7%
H
4.00 · 66.7%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
0.0136
eV/atom
Corrected total energy
-19.3487
eV
Raw total energy
-19.3487
eV

Electronic Structure

Indirect band gap
0.7098
eV
Direct band gap
0.7098
eV
DOS at Fermi level
-0.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1490_spg12

Decomposition

H2 ZnPd

Computed at

2024-02-08 22:33:50

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: agm007366202).

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 agm007366202
data_agm007366202
_cell_length_a     3.21699
_cell_length_b     4.38362
_cell_length_c     5.12667
_cell_angle_alpha  114.53070
_cell_angle_beta   101.54794
_cell_angle_gamma  80.01116
_cell_volume       64.10772
_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 0.50000 0.00000 1.00000
  H1 H 0.27085 0.12140 0.73274 1.00000
  H2 H 0.34469 0.35065 0.26986 1.00000
  H3 H 0.65531 0.64935 0.73014 1.00000
  H4 H 0.72915 0.87860 0.26726 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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