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Zr2AlH6Pd

Alexandria ALEX

Alex-ID: agm007190177 · Space group: P-1 (#2)

Basic Information

Formula
Zr2AlH6Pd
Alex-ID
agm007190177
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.85
ų
Cell a
4.1584
Å
Cell b
4.3403
Å
Cell c
6.6228
Å
α angle
109.26
°
β angle
85.46
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlH6Pd
Zr
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3977
eV/atom
Formation energy
-0.1844
eV/atom
Corrected total energy
-47.3168
eV
Raw total energy
-47.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Zr4H15 ZrH2 AlPd

Computed at

2025-04-29 17:11:38

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: agm007190177).

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 agm007190177
data_agm007190177
_cell_length_a     4.15836
_cell_length_b     4.34033
_cell_length_c     6.62284
_cell_angle_alpha  109.25943
_cell_angle_beta   85.46251
_cell_angle_gamma  120.31437
_cell_volume       96.85306
_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
  Zr1 Zr 0.24667 0.49943 0.73482 1.00000
  Zr2 Zr 0.75412 0.50157 0.26498 1.00000
  Al1 Al 0.50041 0.00051 0.49988 1.00000
  H1 H 0.72136 0.96203 0.23510 1.00000
  H2 H 0.79759 0.20278 0.91923 1.00000
  H3 H 0.27941 0.03895 0.76469 1.00000
  H4 H 0.23901 0.49086 0.39612 1.00000
  H5 H 0.20317 0.79817 0.08056 1.00000
  H6 H 0.76181 0.51014 0.60367 1.00000
  Pd1 Pd 0.00039 0.00053 0.99992 1.00000
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