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KDy(H4Pd)2

Alexandria ALEX

Alex-ID: agm007207341 · Space group: C2 (#5)

Basic Information

Formula
KDy(H4Pd)2
Alex-ID
agm007207341
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
140.79
ų
Cell a
4.5086
Å
Cell b
4.9092
Å
Cell c
7.7830
Å
α angle
95.91
°
β angle
106.80
°
γ angle
117.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KDy(H4Pd)2
K
1.00 · 8.3%
Dy
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.3698
eV/atom
Corrected total energy
-46.4476
eV
Raw total energy
-46.4476
eV

Electronic Structure

Indirect band gap
1.1831
eV
Direct band gap
1.7712
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_305_spg12

Decomposition

Dy(HPd)4 K2H6Pd K(H3Pd)2 DyH3

Computed at

2024-04-17 19:37:33.079752

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: agm007207341).

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 agm007207341
data_agm007207341
_cell_length_a     4.50864
_cell_length_b     4.90920
_cell_length_c     7.78302
_cell_angle_alpha  95.91247
_cell_angle_beta   106.80265
_cell_angle_gamma  117.31314
_cell_volume       140.79144
_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
  K1 K 0.93719 0.15246 0.15524 1.00000
  Dy1 Dy 0.85518 0.65230 0.65524 1.00000
  H1 H 0.79695 0.55196 0.95031 1.00000
  H2 H 0.28930 0.12404 0.57569 1.00000
  H3 H 0.60279 0.75262 0.36012 1.00000
  H4 H 0.42955 0.70530 0.80305 1.00000
  H5 H 0.89720 0.18031 0.73484 1.00000
  H6 H 0.63380 0.26087 0.38907 1.00000
  H7 H 0.29129 0.04353 0.92145 1.00000
  H8 H 0.22895 0.59908 0.50746 1.00000
  Pd1 Pd 0.34994 0.36363 0.84468 1.00000
  Pd2 Pd 0.44918 0.94073 0.46578 1.00000
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