Navigation

HEAS Data Platform · Materials Science Database

Y6HPd8

Alexandria ALEX

Alex-ID: agm072686752 · Space group: P-1 (#2)

Basic Information

Formula
Y6HPd8
Alex-ID
agm072686752
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
305.52
ų
Cell a
5.6933
Å
Cell b
7.5677
Å
Cell c
8.3519
Å
α angle
107.74
°
β angle
103.67
°
γ angle
107.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HPd8
Y
6.00 · 40.0%
H
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.8113
eV/atom
Corrected total energy
-95.7302
eV
Raw total energy
-95.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_952_spg1

Decomposition

Y3Pd4 Y3Pd5 YH2

Computed at

2024-10-06 12:26:52.876066

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: agm072686752).

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 agm072686752
data_agm072686752
_cell_length_a     5.69333
_cell_length_b     7.56771
_cell_length_c     8.35187
_cell_angle_alpha  107.73633
_cell_angle_beta   103.66741
_cell_angle_gamma  107.24014
_cell_volume       305.51995
_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 0.51450 0.27021 0.44671 1.00000
  Y2 Y 0.10903 0.63473 0.85941 1.00000
  Y3 Y 0.21114 0.10438 0.75564 1.00000
  Y4 Y 0.48550 0.72979 0.55329 1.00000
  Y5 Y 0.89097 0.36527 0.14059 1.00000
  Y6 Y 0.78886 0.89562 0.24436 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.34067 0.06168 0.08552 1.00000
  Pd2 Pd 0.65933 0.93832 0.91448 1.00000
  Pd3 Pd 0.24381 0.80260 0.26575 1.00000
  Pd4 Pd 0.92640 0.66427 0.47814 1.00000
  Pd5 Pd 0.43354 0.48512 0.15558 1.00000
  Pd6 Pd 0.75619 0.19740 0.73425 1.00000
  Pd7 Pd 0.07360 0.33573 0.52186 1.00000
  Pd8 Pd 0.56646 0.51488 0.84442 1.00000
Get direct link