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AlZn2H8Pd

Alexandria ALEX

Alex-ID: agm007178270 · Space group: P1 (#1)

Basic Information

Formula
AlZn2H8Pd
Alex-ID
agm007178270
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.12
ų
Cell a
4.4683
Å
Cell b
4.5245
Å
Cell c
6.4713
Å
α angle
100.01
°
β angle
88.20
°
γ angle
117.48
°

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
0.2103
eV/atom
Formation energy
0.0383
eV/atom
Corrected total energy
-36.9537
eV
Raw total energy
-36.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_225_spg143

Decomposition

ZnH2 AlPd H2

Computed at

2024-01-28 11:58:10.660719

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: agm007178270).

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 agm007178270
data_agm007178270
_cell_length_a     4.46829
_cell_length_b     4.52451
_cell_length_c     6.47134
_cell_angle_alpha  100.00550
_cell_angle_beta   88.20052
_cell_angle_gamma  117.48205
_cell_volume       114.12305
_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 0.06181 0.98558 0.99299 1.00000
  Zn1 Zn 0.39479 0.76687 0.36275 1.00000
  Zn2 Zn 0.70671 0.24986 0.72135 1.00000
  H1 H 0.01926 0.43766 0.51318 1.00000
  H2 H 0.79150 0.06663 0.17745 1.00000
  H3 H 0.67472 0.70394 0.50584 1.00000
  H4 H 0.06399 0.71808 0.19009 1.00000
  H5 H 0.04295 0.24828 0.83512 1.00000
  H6 H 0.40663 0.34774 0.17067 1.00000
  H7 H 0.73336 0.62164 0.85966 1.00000
  H8 H 0.37059 0.95299 0.83373 1.00000
  Pd1 Pd 0.73370 0.40076 0.33718 1.00000
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