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YH12Pd5

Alexandria ALEX

Alex-ID: agm006557993 · Space group: P-1 (#2)

Basic Information

Formula
YH12Pd5
Alex-ID
agm006557993
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.95
ų
Cell a
5.6217
Å
Cell b
6.4579
Å
Cell c
5.5188
Å
α angle
106.21
°
β angle
119.12
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YH12Pd5
Y
1.00 · 5.6%
H
12.00 · 66.7%
Pd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.1468
eV/atom
Corrected total energy
-73.9461
eV
Raw total energy
-73.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_131_spg71

Decomposition

H4Pd YH4Pd3

Computed at

2024-02-26 10:36:49

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: agm006557993).

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 agm006557993
data_agm006557993
_cell_length_a     5.62168
_cell_length_b     6.45786
_cell_length_c     5.51875
_cell_angle_alpha  106.20908
_cell_angle_beta   119.12104
_cell_angle_gamma  89.82215
_cell_volume       165.95216
_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 0.50000 0.50000 1.00000
  H1 H 0.34321 0.74858 0.64100 1.00000
  H2 H 0.65679 0.25142 0.35900 1.00000
  H3 H 0.70097 0.04588 0.70000 1.00000
  H4 H 0.29903 0.95412 0.30000 1.00000
  H5 H 0.76007 0.80953 0.35221 1.00000
  H6 H 0.23993 0.19047 0.64779 1.00000
  H7 H 0.33738 0.60850 0.07303 1.00000
  H8 H 0.66262 0.39150 0.92697 1.00000
  H9 H 0.83040 0.71821 0.80052 1.00000
  H10 H 0.16960 0.28179 0.19948 1.00000
  H11 H 0.19090 0.04106 0.84115 1.00000
  H12 H 0.80910 0.95894 0.15885 1.00000
  Pd1 Pd 0.63430 0.68095 0.98082 1.00000
  Pd2 Pd 0.36570 0.31905 0.01918 1.00000
  Pd3 Pd 0.47365 0.23527 0.54383 1.00000
  Pd4 Pd 0.52635 0.76473 0.45617 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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