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Y3CuNi3

Alexandria ALEX

Alex-ID: agm044962610 · Space group: Imm2 (#44)

Basic Information

Formula
Y3CuNi3
Alex-ID
agm044962610
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
135.97
ų
Cell a
9.4604
Å
Cell b
9.4604
Å
Cell c
9.4604
Å
α angle
156.76
°
β angle
155.97
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3CuNi3
Y
3.00 · 42.9%
Cu
1.00 · 14.3%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.3652
eV/atom
Corrected total energy
-43.4575
eV
Raw total energy
-43.4575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0745
eV
DOS at Fermi level
5.3551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

Y2CuNi2 YNi

Computed at

2025-05-26 01:08:54

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: agm044962610).

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 agm044962610
data_agm044962610
_cell_length_a     9.46044
_cell_length_b     9.46044
_cell_length_c     9.46044
_cell_angle_alpha  156.75535
_cell_angle_beta   155.96616
_cell_angle_gamma  33.68151
_cell_volume       135.96515
_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 0.18697 0.18697 0.00000 1.00000
  Y2 Y 0.81666 0.81666 0.00000 1.00000
  Y3 Y 0.49542 0.99542 0.50000 1.00000
  Cu1 Cu 0.06429 0.56429 0.50000 1.00000
  Ni1 Ni 0.35724 0.35724 0.00000 1.00000
  Ni2 Ni 0.64682 0.64682 0.00000 1.00000
  Ni3 Ni 0.93270 0.43270 0.50000 1.00000
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