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HEAS Data Platform · Materials Science Database

Dy3ZnNi3

Alexandria ALEX

Alex-ID: agm003546830 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
Dy3ZnNi3
Alex-ID
agm003546830
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
313.36
ų
Cell a
5.3800
Å
Cell b
8.2010
Å
Cell c
8.2010
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ZnNi3
Dy
6.00 · 42.9%
Zn
2.00 · 14.3%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3145
eV/atom
Formation energy
-0.1475
eV/atom
Corrected total energy
-66.9465
eV
Raw total energy
-66.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_42_spg176

Decomposition

Dy2ZnNi2 DyNi

Computed at

2022-04-03 05:09:31.846332

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: agm003546830).

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 agm003546830
data_agm003546830
_cell_length_a     5.38001
_cell_length_b     8.20099
_cell_length_c     8.20099
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.36151
_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 0.75000 0.69745 0.64699 1.00000
  Dy2 Dy 0.75000 0.35301 0.05047 1.00000
  Dy3 Dy 0.75000 0.94953 0.30255 1.00000
  Dy4 Dy 0.25000 0.30255 0.35301 1.00000
  Dy5 Dy 0.25000 0.64699 0.94953 1.00000
  Dy6 Dy 0.25000 0.05047 0.69745 1.00000
  Zn1 Zn 0.25000 0.66667 0.33333 1.00000
  Zn2 Zn 0.75000 0.33333 0.66667 1.00000
  Ni1 Ni 0.25000 0.68005 0.63207 1.00000
  Ni2 Ni 0.25000 0.36793 0.04798 1.00000
  Ni3 Ni 0.25000 0.95202 0.31995 1.00000
  Ni4 Ni 0.75000 0.31995 0.36793 1.00000
  Ni5 Ni 0.75000 0.63207 0.95202 1.00000
  Ni6 Ni 0.75000 0.04798 0.68005 1.00000
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