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YH5Pd2

Alexandria ALEX

Alex-ID: agm006804367 · Space group: Cmcm (#63)

Basic Information

Formula
YH5Pd2
Alex-ID
agm006804367
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.42
ų
Cell a
5.2132
Å
Cell b
5.2132
Å
Cell c
6.4914
Å
α angle
89.99
°
β angle
89.99
°
γ angle
122.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH5Pd2
Y
2.00 · 12.5%
H
10.00 · 62.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.4368
eV/atom
Corrected total energy
-73.0834
eV
Raw total energy
-73.0834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
2.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_345_spg63

Decomposition

H4Pd YH4Pd3 YH3

Computed at

2024-03-05 13:08:35.838624

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: agm006804367).

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 agm006804367
data_agm006804367
_cell_length_a     5.21323
_cell_length_b     5.21323
_cell_length_c     6.49136
_cell_angle_alpha  89.98987
_cell_angle_beta   89.98987
_cell_angle_gamma  122.11564
_cell_volume       149.42414
_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 0.67573 0.32427 0.75000 1.00000
  Y2 Y 0.32427 0.67573 0.25000 1.00000
  H1 H 0.10647 0.89353 0.75000 1.00000
  H2 H 0.89353 0.10647 0.25000 1.00000
  H3 H 0.60802 0.87965 0.94120 1.00000
  H4 H 0.39198 0.12035 0.05880 1.00000
  H5 H 0.12035 0.39198 0.55880 1.00000
  H6 H 0.87965 0.60802 0.44120 1.00000
  H7 H 0.60816 0.87970 0.55880 1.00000
  H8 H 0.39184 0.12030 0.44120 1.00000
  H9 H 0.12030 0.39184 0.94120 1.00000
  H10 H 0.87970 0.60816 0.05880 1.00000
  Pd1 Pd 0.35384 0.64616 0.75000 1.00000
  Pd2 Pd 0.64616 0.35384 0.25000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
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