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DyBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm008015489 · Space group: C2/c (#15)

Basic Information

Formula
DyBi(H3Pd)2
Alex-ID
agm008015489
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.80
ų
Cell a
4.5804
Å
Cell b
7.1846
Å
Cell c
7.1711
Å
α angle
72.76
°
β angle
92.41
°
γ angle
87.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBi(H3Pd)2
Dy
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-81.8536
eV
Raw total energy
-81.8536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1823
eV
DOS at Fermi level
1.8808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_755_spg15

Decomposition

Dy(HPd)4 BiPd BiH9 DyH3

Computed at

2025-05-27 19:56:40

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: agm008015489).

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 agm008015489
data_agm008015489
_cell_length_a     4.58045
_cell_length_b     7.18464
_cell_length_c     7.17111
_cell_angle_alpha  72.76316
_cell_angle_beta   92.40555
_cell_angle_gamma  87.46887
_cell_volume       224.79913
_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 0.24932 0.15525 0.15475 1.00000
  Dy2 Dy 0.75068 0.84475 0.84525 1.00000
  Bi1 Bi 0.24983 0.61001 0.61136 1.00000
  Bi2 Bi 0.75017 0.38999 0.38864 1.00000
  H1 H 0.31762 0.68719 0.92985 1.00000
  H2 H 0.17137 0.93475 0.67866 1.00000
  H3 H 0.68238 0.31281 0.07015 1.00000
  H4 H 0.82863 0.06525 0.32134 1.00000
  H5 H 0.99773 0.87153 0.13181 1.00000
  H6 H 0.50155 0.13051 0.87127 1.00000
  H7 H 0.00227 0.12847 0.86819 1.00000
  H8 H 0.49845 0.86949 0.12873 1.00000
  H9 H 0.10902 0.45908 0.17298 1.00000
  H10 H 0.39490 0.17369 0.45797 1.00000
  H11 H 0.89098 0.54092 0.82702 1.00000
  H12 H 0.60510 0.82631 0.54203 1.00000
  Pd1 Pd 0.77243 0.83519 0.33163 1.00000
  Pd2 Pd 0.72643 0.33006 0.83597 1.00000
  Pd3 Pd 0.22757 0.16481 0.66837 1.00000
  Pd4 Pd 0.27357 0.66994 0.16403 1.00000
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