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Y(H2Pd)2

Alexandria ALEX

Alex-ID: agm006418924 · Space group: I-42d (#122)

Basic Information

Formula
Y(H2Pd)2
Alex-ID
agm006418924
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.03
ų
Cell a
5.9221
Å
Cell b
5.9221
Å
Cell c
5.9221
Å
α angle
100.50
°
β angle
100.50
°
γ angle
129.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(H2Pd)2
Y
2.00 · 14.3%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.4529
eV/atom
Corrected total energy
-65.9555
eV
Raw total energy
-65.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_660_spg70

Decomposition

H4Pd YH4Pd3 YH3

Computed at

2024-02-27 20:48:26.257023

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: agm006418924).

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 agm006418924
data_agm006418924
_cell_length_a     5.92208
_cell_length_b     5.92208
_cell_length_c     5.92208
_cell_angle_alpha  100.50475
_cell_angle_beta   100.50475
_cell_angle_gamma  129.44714
_cell_volume       145.02808
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  H1 H 0.35205 0.17256 0.78216 1.00000
  H2 H 0.85960 0.57744 0.67949 1.00000
  H3 H 0.39040 0.56989 0.21784 1.00000
  H4 H 0.43011 0.64795 0.82051 1.00000
  H5 H 0.82744 0.60960 0.17949 1.00000
  H6 H 0.89795 0.18011 0.32051 1.00000
  H7 H 0.81989 0.14040 0.71784 1.00000
  H8 H 0.42256 0.10205 0.28216 1.00000
  Pd1 Pd 0.46213 0.87500 0.08713 1.00000
  Pd2 Pd 0.78787 0.37500 0.91287 1.00000
  Pd3 Pd 0.62500 0.53787 0.41287 1.00000
  Pd4 Pd 0.12500 0.21213 0.58713 1.00000
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