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DyZn2CuNi4

Alexandria ALEX

Alex-ID: agm004797477 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
DyZn2CuNi4
Alex-ID
agm004797477
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
111.81
ų
Cell a
4.1004
Å
Cell b
4.1004
Å
Cell c
8.0356
Å
α angle
75.22
°
β angle
75.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZn2CuNi4
Dy
1.00 · 12.5%
Zn
2.00 · 25.0%
Cu
1.00 · 12.5%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.1933
eV/atom
Corrected total energy
-36.0021
eV
Raw total energy
-36.0021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
3.7750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

DyZn2Ni3 DyZnNi4 ZnNi Cu

Computed at

2023-01-27 12:30:44.196784

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: agm004797477).

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 agm004797477
data_agm004797477
_cell_length_a     4.10036
_cell_length_b     4.10036
_cell_length_c     8.03557
_cell_angle_alpha  75.21822
_cell_angle_beta   75.21822
_cell_angle_gamma  60.00000
_cell_volume       111.80868
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.76179 0.76179 0.71463 1.00000
  Zn2 Zn 0.23821 0.23821 0.28537 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.39890 0.39890 0.80331 1.00000
  Ni2 Ni 0.87469 0.87469 0.37594 1.00000
  Ni3 Ni 0.12531 0.12531 0.62406 1.00000
  Ni4 Ni 0.60110 0.60110 0.19669 1.00000
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