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Zn(H3Pd)2

Alexandria ALEX

Alex-ID: agm097594014 · Space group: Amm2 (#38)

Basic Information

Formula
Zn(H3Pd)2
Alex-ID
agm097594014
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
80.63
ų
Cell a
3.5299
Å
Cell b
3.6059
Å
Cell c
6.5716
Å
α angle
90.01
°
β angle
74.56
°
γ angle
89.99
°

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
0.1313
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-31.5138
eV
Raw total energy
-31.5138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0895
eV
DOS at Fermi level
1.6249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_94_spg6

Decomposition

H4Pd H2 ZnPd

Computed at

2025-04-06 23:53:00

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: agm097594014).

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 agm097594014
data_agm097594014
_cell_length_a     3.52989
_cell_length_b     3.60591
_cell_length_c     6.57163
_cell_angle_alpha  90.01077
_cell_angle_beta   74.55824
_cell_angle_gamma  89.99341
_cell_volume       80.62738
_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 0.38844 0.50019 0.75258 1.00000
  H1 H 0.73356 0.99997 0.06016 1.00000
  H2 H 0.54985 0.50075 0.42856 1.00000
  H3 H 0.91521 0.49799 0.69888 1.00000
  H4 H 0.19066 0.50021 0.14499 1.00000
  H5 H 0.36073 0.00012 0.80530 1.00000
  H6 H 0.08263 0.00035 0.36176 1.00000
  Pd1 Pd 0.22870 0.00005 0.07012 1.00000
  Pd2 Pd 0.05022 0.50038 0.42765 1.00000
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