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Zn2H7Pd

Alexandria ALEX

Alex-ID: agm006201897 · Space group: P-1 (#2)

Basic Information

Formula
Zn2H7Pd
Alex-ID
agm006201897
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.65
ų
Cell a
4.7022
Å
Cell b
5.9636
Å
Cell c
6.0636
Å
α angle
113.87
°
β angle
51.90
°
γ angle
133.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H7Pd
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
0.0532
eV/atom
Corrected total energy
-29.8957
eV
Raw total energy
-29.8957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_524_spg12

Decomposition

Zn2Pd H2

Computed at

2024-02-07 01:38:22

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: agm006201897).

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 agm006201897
data_agm006201897
_cell_length_a     4.70219
_cell_length_b     5.96363
_cell_length_c     6.06358
_cell_angle_alpha  113.86519
_cell_angle_beta   51.90087
_cell_angle_gamma  133.10573
_cell_volume       97.64987
_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 0.97623 0.47813 0.29790 1.00000
  H2 H 0.97038 0.23344 0.69566 1.00000
  H3 H 0.52195 0.62008 0.79453 1.00000
  H4 H 0.10776 0.11239 0.94248 1.00000
  H5 H 0.47305 0.85579 0.49692 1.00000
  H6 H 0.42458 0.09143 0.19901 1.00000
  H7 H 0.83879 0.59914 0.05116 1.00000
  Zn1 Zn 0.38470 0.92091 0.82105 1.00000
  Zn2 Zn 0.56167 0.79037 0.17267 1.00000
  Pd1 Pd 0.97328 0.35570 0.99677 1.00000
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