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DyH8Pd2Pb

Alexandria ALEX

Alex-ID: agm007453876 · Space group: P-1 (#2)

Basic Information

Formula
DyH8Pd2Pb
Alex-ID
agm007453876
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.45
ų
Cell a
4.4623
Å
Cell b
4.4651
Å
Cell c
7.0379
Å
α angle
98.27
°
β angle
104.37
°
γ angle
102.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH8Pd2Pb
Dy
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.1875
eV/atom
Corrected total energy
-46.8658
eV
Raw total energy
-46.8658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_239_spg1

Decomposition

H2Pd3Pb DyH3 H4Pd H6Pb

Computed at

2025-04-28 18:35:38

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: agm007453876).

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 agm007453876
data_agm007453876
_cell_length_a     4.46227
_cell_length_b     4.46513
_cell_length_c     7.03789
_cell_angle_alpha  98.27455
_cell_angle_beta   104.36833
_cell_angle_gamma  102.87281
_cell_volume       129.44717
_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 0.50000 0.50000 1.00000
  H1 H 0.20140 0.49744 0.23856 1.00000
  H2 H 0.69393 0.15400 0.22582 1.00000
  H3 H 0.79860 0.50256 0.76144 1.00000
  H4 H 0.30607 0.84600 0.77418 1.00000
  H5 H 0.29756 0.37216 0.78836 1.00000
  H6 H 0.70244 0.62784 0.21164 1.00000
  H7 H 0.27056 0.05304 0.42621 1.00000
  H8 H 0.72944 0.94696 0.57379 1.00000
  Pd1 Pd 0.51077 0.15693 0.69907 1.00000
  Pd2 Pd 0.48923 0.84307 0.30093 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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