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Dy16AlZn3Ni4

Alexandria ALEX

Alex-ID: agm020983136 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Dy16AlZn3Ni4
Alex-ID
agm020983136
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
589.23
ų
Cell a
9.4066
Å
Cell b
9.4066
Å
Cell c
9.4066
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy16AlZn3Ni4
Dy
16.00 · 66.7%
Al
1.00 · 4.2%
Zn
3.00 · 12.5%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.2883
eV/atom
Corrected total energy
-111.2943
eV
Raw total energy
-111.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.1660
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Dy3Ni Dy4AlNi DyZn

Computed at

2024-10-02 17:06:56.209986

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: agm020983136).

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 agm020983136
data_agm020983136
_cell_length_a     9.40660
_cell_length_b     9.40660
_cell_length_c     9.40660
_cell_angle_alpha  60.05094
_cell_angle_beta   60.05094
_cell_angle_gamma  60.05094
_cell_volume       589.22969
_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 0.06294 0.43511 0.43511 1.00000
  Dy2 Dy 0.43511 0.06294 0.43511 1.00000
  Dy3 Dy 0.43511 0.43511 0.06294 1.00000
  Dy4 Dy 0.43554 0.06386 0.06386 1.00000
  Dy5 Dy 0.06386 0.43554 0.06386 1.00000
  Dy6 Dy 0.06386 0.06386 0.43554 1.00000
  Dy7 Dy 0.19126 0.80909 0.80909 1.00000
  Dy8 Dy 0.80909 0.19126 0.80909 1.00000
  Dy9 Dy 0.80909 0.80909 0.19126 1.00000
  Dy10 Dy 0.80676 0.19244 0.19244 1.00000
  Dy11 Dy 0.19244 0.80676 0.19244 1.00000
  Dy12 Dy 0.19244 0.19244 0.80676 1.00000
  Dy13 Dy 0.64784 0.64784 0.64784 1.00000
  Dy14 Dy 0.64801 0.64801 0.05575 1.00000
  Dy15 Dy 0.64801 0.05575 0.64801 1.00000
  Dy16 Dy 0.05575 0.64801 0.64801 1.00000
  Al1 Al 0.42424 0.42424 0.42424 1.00000
  Zn1 Zn 0.42192 0.42192 0.73403 1.00000
  Zn2 Zn 0.42192 0.73403 0.42192 1.00000
  Zn3 Zn 0.73403 0.42192 0.42192 1.00000
  Ni1 Ni 0.85698 0.85698 0.85698 1.00000
  Ni2 Ni 0.85698 0.85698 0.42983 1.00000
  Ni3 Ni 0.85698 0.42983 0.85698 1.00000
  Ni4 Ni 0.42983 0.85698 0.85698 1.00000
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