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Al5(HPd6)2

Alexandria ALEX

Alex-ID: agm003370160 · Space group: C2/m (#12)

Basic Information

Formula
Al5(HPd6)2
Alex-ID
agm003370160
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.00
ų
Cell a
5.5810
Å
Cell b
7.7251
Å
Cell c
7.5083
Å
α angle
114.25
°
β angle
90.00
°
γ angle
111.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5(HPd6)2
Al
5.00 · 26.3%
H
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1777
eV/atom
Formation energy
-0.5133
eV/atom
Corrected total energy
-97.2746
eV
Raw total energy
-97.2746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_156_spg12

Decomposition

AlHPd3 AlPd2

Computed at

2022-02-06 21:52:24.580234

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: agm003370160).

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 agm003370160
data_agm003370160
_cell_length_a     5.58105
_cell_length_b     7.72513
_cell_length_c     7.50826
_cell_angle_alpha  114.24743
_cell_angle_beta   90.00000
_cell_angle_gamma  111.17556
_cell_volume       271.00412
_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 0.30730 0.61460 0.63049 1.00000
  Al2 Al 0.24331 0.48663 0.99699 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.75669 0.51337 0.00301 1.00000
  Al5 Al 0.69270 0.38540 0.36951 1.00000
  H1 H 0.88428 0.00000 0.00000 1.00000
  H2 H 0.11572 1.00000 1.00000 1.00000
  Pd1 Pd 0.12846 0.25692 0.33963 1.00000
  Pd2 Pd 0.15202 0.78419 0.98232 1.00000
  Pd3 Pd 0.63216 0.78419 0.98232 1.00000
  Pd4 Pd 0.08696 0.66261 0.31930 1.00000
  Pd5 Pd 0.57564 0.66261 0.31930 1.00000
  Pd6 Pd 0.48326 0.96653 0.66652 1.00000
  Pd7 Pd 0.51674 0.03347 0.33348 1.00000
  Pd8 Pd 0.91304 0.33739 0.68070 1.00000
  Pd9 Pd 0.42436 0.33739 0.68070 1.00000
  Pd10 Pd 0.84798 0.21581 0.01768 1.00000
  Pd11 Pd 0.36784 0.21581 0.01768 1.00000
  Pd12 Pd 0.87154 0.74308 0.66037 1.00000
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