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Al2ZnH6Pd

Alexandria ALEX

Alex-ID: agm007690504 · Space group: P-1 (#2)

Basic Information

Formula
Al2ZnH6Pd
Alex-ID
agm007690504
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.99
ų
Cell a
4.4521
Å
Cell b
4.8116
Å
Cell c
6.6326
Å
α angle
53.84
°
β angle
110.84
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnH6Pd
Al
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.0455
eV/atom
Corrected total energy
-33.8553
eV
Raw total energy
-33.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.1974
eV
DOS at Fermi level
0.6174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2007_spg2

Decomposition

AlH9 AlH3 ZnH2 AlPd

Computed at

2024-02-09 08:32:12

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: agm007690504).

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 agm007690504
data_agm007690504
_cell_length_a     4.45206
_cell_length_b     4.81158
_cell_length_c     6.63264
_cell_angle_alpha  53.83680
_cell_angle_beta   110.84441
_cell_angle_gamma  91.53675
_cell_volume       103.99336
_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 0.42045 0.86192 0.87121 1.00000
  Al2 Al 0.57955 0.13808 0.12879 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.96269 0.83097 0.83645 1.00000
  H2 H 0.40010 0.61260 0.76906 1.00000
  H3 H 0.78589 0.72113 0.49289 1.00000
  H4 H 0.03731 0.16903 0.16355 1.00000
  H5 H 0.59990 0.38740 0.23094 1.00000
  H6 H 0.21411 0.27887 0.50711 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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