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Y2CuNi3

Alexandria ALEX

Alex-ID: agm005682159 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2CuNi3
Alex-ID
agm005682159
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
191.03
ų
Cell a
5.1786
Å
Cell b
5.1786
Å
Cell c
8.2253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CuNi3
Y
4.00 · 33.3%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
-0.3510
eV/atom
Corrected total energy
-73.0880
eV
Raw total energy
-73.0880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Y2CuNi2 Y15Ni32 Y3Cu2Ni7

Computed at

2023-08-23 07:58:12.552503

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: agm005682159).

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 agm005682159
data_agm005682159
_cell_length_a     5.17863
_cell_length_b     5.17863
_cell_length_c     8.22528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       191.03420
_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 0.66667 0.33333 0.43875 1.00000
  Y2 Y 0.33333 0.66667 0.56125 1.00000
  Y3 Y 0.33333 0.66667 0.93875 1.00000
  Y4 Y 0.66667 0.33333 0.06125 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16639 0.33279 0.25000 1.00000
  Ni2 Ni 0.33279 0.16640 0.75000 1.00000
  Ni3 Ni 0.83361 0.66721 0.75000 1.00000
  Ni4 Ni 0.16639 0.83360 0.25000 1.00000
  Ni5 Ni 0.83361 0.16640 0.75000 1.00000
  Ni6 Ni 0.66721 0.83360 0.25000 1.00000
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