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DyCu11Ni

Alexandria ALEX

Alex-ID: agm005697879 · Space group: C2/m (#12)

Basic Information

Formula
DyCu11Ni
Alex-ID
agm005697879
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.07
ų
Cell a
4.8213
Å
Cell b
6.4591
Å
Cell c
6.4713
Å
α angle
81.61
°
β angle
68.13
°
γ angle
66.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCu11Ni
Dy
1.00 · 7.7%
Cu
11.00 · 84.6%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.0404
eV/atom
Corrected total energy
-56.6723
eV
Raw total energy
-56.6723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0830
eV
DOS at Fermi level
4.4429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

DyCu4Ni Cu

Computed at

2023-06-29 15:34:41.162798

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: agm005697879).

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 agm005697879
data_agm005697879
_cell_length_a     4.82132
_cell_length_b     6.45912
_cell_length_c     6.47129
_cell_angle_alpha  81.60893
_cell_angle_beta   68.12910
_cell_angle_gamma  66.93734
_cell_volume       172.07358
_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
  Cu1 Cu 0.27770 0.22244 0.22147 1.00000
  Cu2 Cu 0.72230 0.77756 0.77853 1.00000
  Cu3 Cu 0.50084 0.77756 0.22147 1.00000
  Cu4 Cu 0.49916 0.22244 0.77853 1.00000
  Cu5 Cu 0.36452 0.64335 0.64820 1.00000
  Cu6 Cu 0.63548 0.35665 0.35180 1.00000
  Cu7 Cu 0.98728 0.35665 0.64820 1.00000
  Cu8 Cu 0.01272 0.64335 0.35180 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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