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YAl4H8Pd

Alexandria ALEX

Alex-ID: agm007015040 · Space group: R3m (#160)

Basic Information

Formula
YAl4H8Pd
Alex-ID
agm007015040
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
135.93
ų
Cell a
5.7707
Å
Cell b
5.7707
Å
Cell c
5.7707
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAl4H8Pd
Y
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Pd
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3550
eV/atom
Formation energy
-0.0452
eV/atom
Corrected total energy
-53.1888
eV
Raw total energy
-53.1888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

Al3Pd2 Al21Pd8 YH3 AlH3

Computed at

2024-01-31 18:11:52

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: agm007015040).

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 agm007015040
data_agm007015040
_cell_length_a     5.77074
_cell_length_b     5.77074
_cell_length_c     5.77074
_cell_angle_alpha  60.01402
_cell_angle_beta   60.01402
_cell_angle_gamma  60.01402
_cell_volume       135.93066
_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
  Y1 Y 0.61176 0.61176 0.61176 1.00000
  Al1 Al 0.36761 0.36761 0.36761 1.00000
  Al2 Al 0.97783 0.97783 0.44813 1.00000
  Al3 Al 0.44813 0.97783 0.97783 1.00000
  Al4 Al 0.97783 0.44813 0.97783 1.00000
  H1 H 0.76736 0.76736 0.13623 1.00000
  H2 H 0.13623 0.76736 0.76736 1.00000
  H3 H 0.76736 0.13623 0.76736 1.00000
  H4 H 0.76131 0.76131 0.76131 1.00000
  H5 H 0.35992 0.35992 0.75264 1.00000
  H6 H 0.75264 0.35992 0.35992 1.00000
  H7 H 0.35992 0.75264 0.35992 1.00000
  H8 H 0.22207 0.22207 0.22207 1.00000
  Pd1 Pd 0.99003 0.99003 0.99003 1.00000
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