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YCd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007620067 · Space group: P-1 (#2)

Basic Information

Formula
YCd(H4Pd)2
Alex-ID
agm007620067
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.26
ų
Cell a
5.2704
Å
Cell b
5.5096
Å
Cell c
4.7557
Å
α angle
115.81
°
β angle
91.03
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCd(H4Pd)2
Y
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.1770
eV/atom
Corrected total energy
-45.8147
eV
Raw total energy
-45.8147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

H4Pd CdPd YH3 H2

Computed at

2025-05-27 08:56:07

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: agm007620067).

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 agm007620067
data_agm007620067
_cell_length_a     5.27044
_cell_length_b     5.50958
_cell_length_c     4.75575
_cell_angle_alpha  115.81279
_cell_angle_beta   91.02752
_cell_angle_gamma  105.62693
_cell_volume       118.25720
_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 0.50000 0.00000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22482 0.23539 0.45629 1.00000
  H2 H 0.59960 0.68849 0.99160 1.00000
  H3 H 0.77518 0.76461 0.54371 1.00000
  H4 H 0.88299 0.36639 0.77587 1.00000
  H5 H 0.11701 0.63361 0.22413 1.00000
  H6 H 0.26838 0.77418 0.76793 1.00000
  H7 H 0.73162 0.22582 0.23207 1.00000
  H8 H 0.40040 0.31151 0.00840 1.00000
  Pd1 Pd 0.24689 0.48954 0.85854 1.00000
  Pd2 Pd 0.75311 0.51046 0.14146 1.00000
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