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HEAS Data Platform · Materials Science Database

Y2Cu2Ni

Alexandria ALEX

Alex-ID: agm003402964 · Space group: C2/m (#12)

Basic Information

Formula
Y2Cu2Ni
Alex-ID
agm003402964
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.13
ų
Cell a
3.9434
Å
Cell b
5.3551
Å
Cell c
10.0021
Å
α angle
89.19
°
β angle
78.63
°
γ angle
68.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Cu2Ni
Y
4.00 · 40.0%
Cu
4.00 · 40.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.2854
eV/atom
Corrected total energy
-56.9135
eV
Raw total energy
-56.9135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
6.6038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

YCu2 YNi

Computed at

2022-02-11 08:42:42.125890

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: agm003402964).

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 agm003402964
data_agm003402964
_cell_length_a     3.94336
_cell_length_b     5.35512
_cell_length_c     10.00215
_cell_angle_alpha  89.18638
_cell_angle_beta   78.63109
_cell_angle_gamma  68.39624
_cell_volume       192.13074
_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 0.67370 0.31124 0.34136 1.00000
  Y2 Y 0.92515 0.27018 0.87952 1.00000
  Y3 Y 0.32630 0.68876 0.65864 1.00000
  Y4 Y 0.07485 0.72982 0.12048 1.00000
  Cu1 Cu 0.09253 0.25842 0.55652 1.00000
  Cu2 Cu 0.63033 0.85121 0.88814 1.00000
  Cu3 Cu 0.90747 0.74158 0.44348 1.00000
  Cu4 Cu 0.36967 0.14879 0.11186 1.00000
  Ni1 Ni 0.61287 0.10074 0.67352 1.00000
  Ni2 Ni 0.38713 0.89926 0.32648 1.00000
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