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DyCuNi2

Alexandria ALEX

Alex-ID: agm005679478 · Space group: R-3m (#166)

Basic Information

Formula
DyCuNi2
Alex-ID
agm005679478
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.69
ų
Cell a
5.0327
Å
Cell b
5.0327
Å
Cell c
8.6062
Å
α angle
73.00
°
β angle
73.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCuNi2
Dy
3.00 · 25.0%
Cu
3.00 · 25.0%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3586
eV/atom
Corrected total energy
-65.2975
eV
Raw total energy
-65.2975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
5.4559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

Dy3Cu2Ni7 DyCu2 Dy2Cu4Ni3

Computed at

2023-07-12 07:51:27.694629

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: agm005679478).

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 agm005679478
data_agm005679478
_cell_length_a     5.03268
_cell_length_b     5.03268
_cell_length_c     8.60624
_cell_angle_alpha  72.99920
_cell_angle_beta   72.99919
_cell_angle_gamma  60.00001
_cell_volume       177.69006
_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 0.86238 0.86238 0.41286 1.00000
  Dy2 Dy 0.13762 0.13762 0.58714 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66638 0.66638 0.00086 1.00000
  Cu2 Cu 0.33362 0.33362 0.99914 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.41533 0.41533 0.24896 1.00000
  Ni2 Ni 0.92039 0.41533 0.24896 1.00000
  Ni3 Ni 0.41533 0.92039 0.24896 1.00000
  Ni4 Ni 0.58467 0.58467 0.75104 1.00000
  Ni5 Ni 0.58467 0.07961 0.75104 1.00000
  Ni6 Ni 0.07961 0.58467 0.75104 1.00000
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