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Y(Cu3Ni2)2

Alexandria ALEX

Alex-ID: agm003661517 · Space group: I-42m (#121)

Basic Information

Formula
Y(Cu3Ni2)2
Alex-ID
agm003661517
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
159.73
ų
Cell a
6.1145
Å
Cell b
6.1145
Å
Cell c
6.1145
Å
α angle
88.68
°
β angle
120.77
°
γ angle
120.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Cu3Ni2)2
Y
1.00 · 9.1%
Cu
6.00 · 54.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.4101
eV/atom
Formation energy
0.2503
eV/atom
Corrected total energy
-51.8049
eV
Raw total energy
-51.8049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0511
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

YNi5 Y2Ni7 Cu

Computed at

2022-04-08 12:33:48.548776

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: agm003661517).

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 agm003661517
data_agm003661517
_cell_length_a     6.11452
_cell_length_b     6.11452
_cell_length_c     6.11452
_cell_angle_alpha  88.67676
_cell_angle_beta   120.76689
_cell_angle_gamma  120.76689
_cell_volume       159.72859
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.74621 0.44339 1.00000
  Cu2 Cu 0.00000 0.44339 0.74621 1.00000
  Cu3 Cu 0.69718 0.25379 0.25379 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.30282 0.55661 0.55661 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.10222 0.54356 1.00000
  Ni2 Ni 0.55865 0.45644 0.45644 1.00000
  Ni3 Ni 0.00000 0.54356 0.10222 1.00000
  Ni4 Ni 0.44135 0.89778 0.89778 1.00000
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