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DyH6Pd5

Alexandria ALEX

Alex-ID: agm006540965 · Space group: P-1 (#2)

Basic Information

Formula
DyH6Pd5
Alex-ID
agm006540965
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.58
ų
Cell a
3.9390
Å
Cell b
5.3465
Å
Cell c
6.3517
Å
α angle
102.90
°
β angle
89.21
°
γ angle
110.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH6Pd5
Dy
1.00 · 8.3%
H
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.3423
eV/atom
Corrected total energy
-54.1143
eV
Raw total energy
-54.1143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_116_spg2

Decomposition

H4Pd Dy(HPd)4 HPd

Computed at

2024-02-28 15:43:55.893068

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: agm006540965).

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 agm006540965
data_agm006540965
_cell_length_a     3.93903
_cell_length_b     5.34652
_cell_length_c     6.35170
_cell_angle_alpha  102.90328
_cell_angle_beta   89.20661
_cell_angle_gamma  110.79632
_cell_volume       121.57992
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76316 0.54197 0.13259 1.00000
  H2 H 0.70461 0.19276 0.56923 1.00000
  H3 H 0.16203 0.27846 0.35148 1.00000
  H4 H 0.83797 0.72154 0.64852 1.00000
  H5 H 0.29539 0.80724 0.43077 1.00000
  H6 H 0.23684 0.45803 0.86741 1.00000
  Pd1 Pd 0.32259 0.64570 0.15767 1.00000
  Pd2 Pd 0.65286 0.30793 0.32366 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.34714 0.69207 0.67634 1.00000
  Pd5 Pd 0.67741 0.35430 0.84233 1.00000
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