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DyZn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007620862 · Space group: P1 (#1)

Basic Information

Formula
DyZn(H4Pd)2
Alex-ID
agm007620862
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.69
ų
Cell a
4.8728
Å
Cell b
4.8744
Å
Cell c
6.0522
Å
α angle
97.98
°
β angle
99.58
°
γ angle
124.00
°

Composition

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

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.2209
eV/atom
Corrected total energy
-44.8360
eV
Raw total energy
-44.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1259_spg1

Decomposition

H4Pd DyH3 ZnPd H2

Computed at

2025-05-28 04:20:27

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: agm007620862).

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 agm007620862
data_agm007620862
_cell_length_a     4.87284
_cell_length_b     4.87438
_cell_length_c     6.05222
_cell_angle_alpha  97.97766
_cell_angle_beta   99.57909
_cell_angle_gamma  124.00150
_cell_volume       112.68738
_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 0.02113 0.51851 0.60213 1.00000
  Zn1 Zn 0.85929 0.04606 0.01105 1.00000
  H1 H 0.96524 0.70832 0.30065 1.00000
  H2 H 0.14087 0.70355 0.29313 1.00000
  H3 H 0.48087 0.46949 0.52747 1.00000
  H4 H 0.87349 0.67666 0.92566 1.00000
  H5 H 0.34048 0.24410 0.08794 1.00000
  H6 H 0.71648 0.07602 0.27273 1.00000
  H7 H 0.03830 0.02484 0.63739 1.00000
  H8 H 0.60756 0.06587 0.76788 1.00000
  Pd1 Pd 0.50499 0.63931 0.27081 1.00000
  Pd2 Pd 0.45129 0.32727 0.80317 1.00000
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