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AlZn2H8Pd

Alexandria ALEX

Alex-ID: agm007238535 · Space group: P-1 (#2)

Basic Information

Formula
AlZn2H8Pd
Alex-ID
agm007238535
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.64
ų
Cell a
5.6671
Å
Cell b
5.0097
Å
Cell c
5.9828
Å
α angle
97.33
°
β angle
107.41
°
γ angle
123.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2H8Pd
Al
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-37.1243
eV
Raw total energy
-37.1243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_819_spg12

Decomposition

ZnH2 AlPd H2

Computed at

2024-02-09 13:13:46

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: agm007238535).

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 agm007238535
data_agm007238535
_cell_length_a     5.66715
_cell_length_b     5.00968
_cell_length_c     5.98281
_cell_angle_alpha  97.33208
_cell_angle_beta   107.40871
_cell_angle_gamma  123.00325
_cell_volume       126.64492
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.90926 0.42407 0.67315 1.00000
  Zn2 Zn 0.09074 0.57593 0.32685 1.00000
  H1 H 0.34584 0.20805 0.95745 1.00000
  H2 H 0.27930 0.72976 0.67735 1.00000
  H3 H 0.12166 0.89805 0.26555 1.00000
  H4 H 0.65416 0.79195 0.04255 1.00000
  H5 H 0.72070 0.27024 0.32265 1.00000
  H6 H 0.87834 0.10195 0.73445 1.00000
  H7 H 0.75094 0.58504 0.75775 1.00000
  H8 H 0.24906 0.41496 0.24225 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
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