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Al(H4Pd3)2

Alexandria ALEX

Alex-ID: agm006556471 · Space group: R-3 (#148)

Basic Information

Formula
Al(H4Pd3)2
Alex-ID
agm006556471
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
152.30
ų
Cell a
7.1578
Å
Cell b
7.1578
Å
Cell c
7.1578
Å
α angle
42.62
°
β angle
42.62
°
γ angle
42.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H4Pd3)2
Al
1.00 · 6.7%
H
8.00 · 53.3%
Pd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-0.1493
eV/atom
Corrected total energy
-63.0604
eV
Raw total energy
-63.0604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_83_spg148

Decomposition

AlHPd3 H4Pd HPd

Computed at

2024-02-29 14:36:42.133663

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: agm006556471).

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 agm006556471
data_agm006556471
_cell_length_a     7.15779
_cell_length_b     7.15779
_cell_length_c     7.15779
_cell_angle_alpha  42.62090
_cell_angle_beta   42.62090
_cell_angle_gamma  42.62090
_cell_volume       152.29506
_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 0.00000 0.00000 1.00000
  H1 H 0.80080 0.09061 0.46902 1.00000
  H2 H 0.90939 0.53098 0.19920 1.00000
  H3 H 0.53098 0.19920 0.90939 1.00000
  H4 H 0.38873 0.38873 0.38873 1.00000
  H5 H 0.61127 0.61127 0.61127 1.00000
  H6 H 0.46902 0.80080 0.09061 1.00000
  H7 H 0.09061 0.46902 0.80080 1.00000
  H8 H 0.19920 0.90939 0.53098 1.00000
  Pd1 Pd 0.88458 0.24175 0.58730 1.00000
  Pd2 Pd 0.75825 0.41270 0.11542 1.00000
  Pd3 Pd 0.41270 0.11542 0.75825 1.00000
  Pd4 Pd 0.58730 0.88458 0.24175 1.00000
  Pd5 Pd 0.24175 0.58730 0.88458 1.00000
  Pd6 Pd 0.11542 0.75825 0.41270 1.00000
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