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DyZn4Ni

Alexandria ALEX

Alex-ID: agm098932702 · Space group: P-6m2 (#187)

Basic Information

Formula
DyZn4Ni
Alex-ID
agm098932702
Elements
3
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
97.53
ų
Cell a
5.1672
Å
Cell b
5.1672
Å
Cell c
4.2178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn4Ni
Dy
1.00 · 16.7%
Zn
4.00 · 66.7%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-17.5139
eV
Raw total energy
-17.5139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7368
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1194_spg82

Decomposition

DyZn3Ni2 Dy13Zn58 Dy2Zn13Ni4

Computed at

2025-04-13 23:33:56

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: agm098932702).

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 agm098932702
data_agm098932702
_cell_length_a     5.16716
_cell_length_b     5.16716
_cell_length_c     4.21778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       97.52574
_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 0.33333 0.66667 0.50000 1.00000
  Zn1 Zn 0.83672 0.67343 0.00000 1.00000
  Zn2 Zn 0.83672 0.16328 0.00000 1.00000
  Zn3 Zn 0.32657 0.16328 0.00000 1.00000
  Zn4 Zn 0.66667 0.33333 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
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