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Dy6Zn5Pd

Alexandria ALEX

Alex-ID: agm063269482 · Space group: Immm (#71)

Basic Information

Formula
Dy6Zn5Pd
Alex-ID
agm063269482
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.31
ų
Cell a
8.7074
Å
Cell b
8.7074
Å
Cell c
8.7074
Å
α angle
146.49
°
β angle
131.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Zn5Pd
Dy
6.00 · 50.0%
Zn
5.00 · 41.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.4371
eV/atom
Corrected total energy
-44.4515
eV
Raw total energy
-44.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
9.3823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Dy3Zn2Pd DyZn

Computed at

2025-01-03 22:09:22

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: agm063269482).

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 agm063269482
data_agm063269482
_cell_length_a     8.70738
_cell_length_b     8.70738
_cell_length_c     8.70738
_cell_angle_alpha  146.49153
_cell_angle_beta   131.77766
_cell_angle_gamma  59.99695
_cell_volume       269.31175
_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 0.08768 0.83524 0.25244 1.00000
  Dy2 Dy 0.58280 0.83524 0.74756 1.00000
  Dy3 Dy 0.25373 0.50000 0.75373 1.00000
  Dy4 Dy 0.74627 0.50000 0.24627 1.00000
  Dy5 Dy 0.41720 0.16476 0.25244 1.00000
  Dy6 Dy 0.91232 0.16476 0.74756 1.00000
  Zn1 Zn 0.67415 0.67415 0.00000 1.00000
  Zn2 Zn 0.83216 0.33216 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  Zn4 Zn 0.16784 0.66784 0.50000 1.00000
  Zn5 Zn 0.32585 0.32585 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
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