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Y2Cu2Ni3

Alexandria ALEX

Alex-ID: agm009205642 · Space group: C2/m (#12)

Basic Information

Formula
Y2Cu2Ni3
Alex-ID
agm009205642
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.83
ų
Cell a
5.0912
Å
Cell b
5.0912
Å
Cell c
6.6257
Å
α angle
67.17
°
β angle
112.83
°
γ angle
133.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Cu2Ni3
Y
2.00 · 28.6%
Cu
2.00 · 28.6%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.3022
eV/atom
Corrected total energy
-40.7130
eV
Raw total energy
-40.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
4.7544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_28_spg12

Decomposition

Y2CuNi2 YCu2 Y3Cu2Ni7

Computed at

2025-06-26 03:15:47

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: agm009205642).

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 agm009205642
data_agm009205642
_cell_length_a     5.09119
_cell_length_b     5.09119
_cell_length_c     6.62569
_cell_angle_alpha  67.17126
_cell_angle_beta   112.82874
_cell_angle_gamma  133.55080
_cell_volume       112.83340
_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 0.64268 0.35732 0.76672 1.00000
  Y2 Y 0.35732 0.64268 0.23328 1.00000
  Cu1 Cu 0.13055 0.86945 0.43081 1.00000
  Cu2 Cu 0.86945 0.13055 0.56919 1.00000
  Ni1 Ni 0.36860 0.63140 0.80786 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.63140 0.36860 0.19214 1.00000
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