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Dy6Zn2Pd

Alexandria ALEX

Alex-ID: agm005804887 · Space group: Immm (#71)

Basic Information

Formula
Dy6Zn2Pd
Alex-ID
agm005804887
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
461.98
ų
Cell a
8.4388
Å
Cell b
8.4388
Å
Cell c
8.4388
Å
α angle
110.34
°
β angle
111.05
°
γ angle
107.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Zn2Pd
Dy
12.00 · 66.7%
Zn
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-76.2095
eV
Raw total energy
-76.2095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
17.5850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Dy2Zn Dy3Pd Dy3Zn2Pd

Computed at

2023-07-10 16:26:28.187273

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: agm005804887).

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 agm005804887
data_agm005804887
_cell_length_a     8.43881
_cell_length_b     8.43881
_cell_length_c     8.43881
_cell_angle_alpha  110.34286
_cell_angle_beta   111.05032
_cell_angle_gamma  107.04815
_cell_volume       461.98106
_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 0.56907 0.74386 0.82520 1.00000
  Dy2 Dy 0.43094 0.25614 0.17480 1.00000
  Dy3 Dy 0.08134 0.25614 0.82520 1.00000
  Dy4 Dy 0.91866 0.74386 0.17480 1.00000
  Dy5 Dy 0.80854 0.73962 0.54816 1.00000
  Dy6 Dy 0.19146 0.26038 0.45184 1.00000
  Dy7 Dy 0.19146 0.73962 0.93108 1.00000
  Dy8 Dy 0.80854 0.26038 0.06892 1.00000
  Dy9 Dy 0.71753 0.39323 0.67570 1.00000
  Dy10 Dy 0.28247 0.60677 0.32430 1.00000
  Dy11 Dy 0.28247 0.95817 0.67570 1.00000
  Dy12 Dy 0.71753 0.04183 0.32430 1.00000
  Zn1 Zn 0.50000 0.37293 0.87293 1.00000
  Zn2 Zn 0.50000 0.62707 0.12707 1.00000
  Zn3 Zn 0.63730 0.00000 0.63730 1.00000
  Zn4 Zn 0.36271 0.00000 0.36270 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.99999 0.99999 0.00000 1.00000
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