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HEAS Data Platform · Materials Science Database

YCu11Ni

Alexandria ALEX

Alex-ID: agm005694667 · Space group: C2/m (#12)

Basic Information

Formula
YCu11Ni
Alex-ID
agm005694667
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.59
ų
Cell a
4.8190
Å
Cell b
6.4674
Å
Cell c
6.4793
Å
α angle
81.66
°
β angle
68.17
°
γ angle
67.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu11Ni
Y
1.00 · 7.7%
Cu
11.00 · 84.6%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.0384
eV/atom
Corrected total energy
-58.5055
eV
Raw total energy
-58.5055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0891
eV
DOS at Fermi level
4.4142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

YCu4Ni Cu

Computed at

2023-06-29 15:33:17.854566

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: agm005694667).

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 agm005694667
data_agm005694667
_cell_length_a     4.81895
_cell_length_b     6.46736
_cell_length_c     6.47930
_cell_angle_alpha  81.65738
_cell_angle_beta   68.16881
_cell_angle_gamma  67.03515
_cell_volume       172.59473
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.27702 0.22309 0.22207 1.00000
  Cu2 Cu 0.72298 0.77691 0.77793 1.00000
  Cu3 Cu 0.50090 0.77691 0.22207 1.00000
  Cu4 Cu 0.49910 0.22309 0.77793 1.00000
  Cu5 Cu 0.36473 0.64298 0.64792 1.00000
  Cu6 Cu 0.63527 0.35702 0.35208 1.00000
  Cu7 Cu 0.98734 0.35702 0.64792 1.00000
  Cu8 Cu 0.01266 0.64298 0.35208 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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