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Dy2ZnPd2

Alexandria ALEX

Alex-ID: agm003392007 · Space group: C2/c (#15)

Basic Information

Formula
Dy2ZnPd2
Alex-ID
agm003392007
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.37
ų
Cell a
5.6606
Å
Cell b
5.6606
Å
Cell c
7.8671
Å
α angle
76.02
°
β angle
76.02
°
γ angle
58.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ZnPd2
Dy
4.00 · 40.0%
Zn
2.00 · 20.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.7773
eV/atom
Corrected total energy
-49.5160
eV
Raw total energy
-49.5160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0698
eV
DOS at Fermi level
4.8393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

DyZnPd DyPd

Computed at

2022-02-12 03:38:38.797266

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: agm003392007).

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 agm003392007
data_agm003392007
_cell_length_a     5.66056
_cell_length_b     5.66056
_cell_length_c     7.86707
_cell_angle_alpha  76.02193
_cell_angle_beta   76.02193
_cell_angle_gamma  58.89663
_cell_volume       207.36713
_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 0.49640 0.20564 0.14885 1.00000
  Dy2 Dy 0.79436 0.50360 0.35115 1.00000
  Dy3 Dy 0.50360 0.79436 0.85115 1.00000
  Dy4 Dy 0.20564 0.49640 0.64885 1.00000
  Zn1 Zn 0.17887 0.82113 0.25000 1.00000
  Zn2 Zn 0.82113 0.17887 0.75000 1.00000
  Pd1 Pd 0.73783 0.99954 0.50113 1.00000
  Pd2 Pd 0.00046 0.26217 0.99887 1.00000
  Pd3 Pd 0.26217 0.00046 0.49887 1.00000
  Pd4 Pd 0.99954 0.73783 0.00113 1.00000
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