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Al2H7Pd2

Alexandria ALEX

Alex-ID: agm006356285 · Space group: P-1 (#2)

Basic Information

Formula
Al2H7Pd2
Alex-ID
agm006356285
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.14
ų
Cell a
4.8493
Å
Cell b
5.2037
Å
Cell c
4.9532
Å
α angle
107.35
°
β angle
102.11
°
γ angle
95.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H7Pd2
Al
2.00 · 18.2%
H
7.00 · 63.6%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.0989
eV/atom
Corrected total energy
-41.6425
eV
Raw total energy
-41.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

H2 AlPd

Computed at

2025-04-29 17:55:53

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: agm006356285).

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 agm006356285
data_agm006356285
_cell_length_a     4.84935
_cell_length_b     5.20368
_cell_length_c     4.95325
_cell_angle_alpha  107.35089
_cell_angle_beta   102.11207
_cell_angle_gamma  95.00243
_cell_volume       115.13712
_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 0.71794 0.93522 0.28316 1.00000
  Al2 Al 0.28206 0.06478 0.71684 1.00000
  H1 H 0.21229 0.52991 0.61488 1.00000
  H2 H 0.88999 0.70713 0.00326 1.00000
  H3 H 0.78771 0.47009 0.38512 1.00000
  H4 H 0.11001 0.29287 0.99674 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.55893 0.24149 0.64619 1.00000
  H7 H 0.44107 0.75851 0.35381 1.00000
  Pd1 Pd 0.91684 0.36796 0.68681 1.00000
  Pd2 Pd 0.08316 0.63204 0.31319 1.00000
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