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Y3Co3Ni2

Alexandria ALEX

Alex-ID: agm012479063 · Space group: C2/m (#12)

Basic Information

Formula
Y3Co3Ni2
Alex-ID
agm012479063
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.79
ų
Cell a
6.8688
Å
Cell b
6.8688
Å
Cell c
5.4762
Å
α angle
84.78
°
β angle
84.78
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Co3Ni2
Y
3.00 · 37.5%
Co
3.00 · 37.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
-0.1011
eV/atom
Corrected total energy
-53.1368
eV
Raw total energy
-53.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
6.5016
Total magnetisation
2.1746
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

YCo3 YNi

Computed at

2024-05-28 17:36:37.650488

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: agm012479063).

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 agm012479063
data_agm012479063
_cell_length_a     6.86878
_cell_length_b     6.86878
_cell_length_c     5.47624
_cell_angle_alpha  84.77960
_cell_angle_beta   84.77960
_cell_angle_gamma  33.45404
_cell_volume       141.78654
_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 0.15188 0.15188 0.92150 1.00000
  Y2 Y 0.84812 0.84812 0.07850 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.63543 0.63543 0.29158 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.36457 0.36457 0.70842 1.00000
  Ni1 Ni 0.22348 0.22348 0.40892 1.00000
  Ni2 Ni 0.77652 0.77652 0.59108 1.00000
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