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Dy3(Zn2Ni)2

Alexandria ALEX

Alex-ID: agm005609137 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(Zn2Ni)2
Alex-ID
agm005609137
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.12
ų
Cell a
4.2969
Å
Cell b
5.6908
Å
Cell c
8.0159
Å
α angle
72.09
°
β angle
74.45
°
γ angle
67.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(Zn2Ni)2
Dy
3.00 · 33.3%
Zn
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.3915
eV/atom
Corrected total energy
-34.0150
eV
Raw total energy
-34.0150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

DyZnNi DyZn2

Computed at

2023-06-27 17:26:13.187409

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: agm005609137).

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 agm005609137
data_agm005609137
_cell_length_a     4.29688
_cell_length_b     5.69081
_cell_length_c     8.01588
_cell_angle_alpha  72.09183
_cell_angle_beta   74.45332
_cell_angle_gamma  67.81932
_cell_volume       170.12411
_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 0.31703 0.72311 0.64283 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.68297 0.27689 0.35717 1.00000
  Zn1 Zn 0.28396 0.37743 0.05464 1.00000
  Zn2 Zn 0.71604 0.62257 0.94536 1.00000
  Zn3 Zn 0.03138 0.30351 0.63373 1.00000
  Zn4 Zn 0.96862 0.69649 0.36627 1.00000
  Ni1 Ni 0.40399 0.92944 0.26258 1.00000
  Ni2 Ni 0.59601 0.07056 0.73742 1.00000
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