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Y3(Co2Ni)2

Alexandria ALEX

Alex-ID: agm005672884 · Space group: P-6m2 (#187)

Basic Information

Formula
Y3(Co2Ni)2
Alex-ID
agm005672884
Elements
3
Sites
18
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
310.85
ų
Cell a
3.8954
Å
Cell b
3.8954
Å
Cell c
23.6553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Co2Ni)2
Y
6.00 · 33.3%
Co
8.00 · 44.4%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-122.8864
eV
Raw total energy
-122.8864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
15.9336
Total magnetisation
3.5065
μB

Additional Information

Prototype ID

A2B3C4_689_spg187

Decomposition

YCo3 Y15Ni32 YNi

Computed at

2023-07-03 12:11:01.681132

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: agm005672884).

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 agm005672884
data_agm005672884
_cell_length_a     3.89537
_cell_length_b     3.89537
_cell_length_c     23.65529
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.85378
_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 0.33333 0.66667 0.25015 1.00000
  Y2 Y 0.33333 0.66667 0.58170 1.00000
  Y3 Y 0.33333 0.66667 0.91544 1.00000
  Y4 Y 0.33333 0.66667 0.08317 1.00000
  Y5 Y 0.33333 0.66667 0.41789 1.00000
  Y6 Y 0.33333 0.66667 0.75165 1.00000
  Co1 Co 0.66667 0.33333 0.49962 1.00000
  Co2 Co 0.66667 0.33333 0.83367 1.00000
  Co3 Co 0.66667 0.33333 0.00057 1.00000
  Co4 Co 0.66667 0.33333 0.33275 1.00000
  Co5 Co 0.66667 0.33333 0.66669 1.00000
  Co6 Co 0.00000 0.00000 0.33258 1.00000
  Co7 Co 0.00000 0.00000 0.66669 1.00000
  Co8 Co 0.00000 0.00000 0.00080 1.00000
  Ni1 Ni 0.00000 0.00000 0.16660 1.00000
  Ni2 Ni 0.00000 0.00000 0.49962 1.00000
  Ni3 Ni 0.00000 0.00000 0.83372 1.00000
  Ni4 Ni 0.66667 0.33333 0.16667 1.00000
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