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Al(HPd)4

Alexandria ALEX

Alex-ID: agm006522158 · Space group: I4/m (#87)

Basic Information

Formula
Al(HPd)4
Alex-ID
agm006522158
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
91.04
ų
Cell a
3.1676
Å
Cell b
5.5839
Å
Cell c
5.5953
Å
α angle
85.53
°
β angle
106.52
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(HPd)4
Al
1.00 · 11.1%
H
4.00 · 44.4%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.3168
eV/atom
Corrected total energy
-40.3273
eV
Raw total energy
-40.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_641_spg12

Decomposition

AlHPd3 H4Pd HPd

Computed at

2024-02-27 15:20:03.543145

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: agm006522158).

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 agm006522158
data_agm006522158
_cell_length_a     3.16756
_cell_length_b     5.58385
_cell_length_c     5.59529
_cell_angle_alpha  85.53464
_cell_angle_beta   106.52236
_cell_angle_gamma  106.35052
_cell_volume       91.04108
_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 0.50000 0.00000 1.00000
  H1 H 0.35525 0.03793 0.17152 1.00000
  H2 H 0.64475 0.96207 0.82848 1.00000
  H3 H 0.18275 0.32572 0.53673 1.00000
  H4 H 0.81725 0.67428 0.46327 1.00000
  Pd1 Pd 0.76383 0.84540 0.17929 1.00000
  Pd2 Pd 0.58556 0.32200 0.34474 1.00000
  Pd3 Pd 0.23617 0.15460 0.82071 1.00000
  Pd4 Pd 0.41444 0.67800 0.65526 1.00000
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