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Y4Cu3Ni

Alexandria ALEX

Alex-ID: agm047455776 · Space group: P-1 (#2)

Basic Information

Formula
Y4Cu3Ni
Alex-ID
agm047455776
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
343.21
ų
Cell a
7.0392
Å
Cell b
7.0688
Å
Cell c
7.5094
Å
α angle
74.65
°
β angle
74.55
°
γ angle
77.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Cu3Ni
Y
8.00 · 50.0%
Cu
6.00 · 37.5%
Ni
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2808
eV/atom
Corrected total energy
-92.7249
eV
Raw total energy
-92.7249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
12.8621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2210_spg2

Decomposition

Y2CuNi YCu

Computed at

2025-02-02 12:08:27

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: agm047455776).

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 agm047455776
data_agm047455776
_cell_length_a     7.03921
_cell_length_b     7.06885
_cell_length_c     7.50937
_cell_angle_alpha  74.65348
_cell_angle_beta   74.55272
_cell_angle_gamma  77.70221
_cell_volume       343.21312
_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 0.98237 0.74027 0.31169 1.00000
  Y2 Y 0.51329 0.77320 0.17504 1.00000
  Y3 Y 0.51029 0.76867 0.68427 1.00000
  Y4 Y 0.98412 0.74360 0.82532 1.00000
  Y5 Y 0.01588 0.25640 0.17468 1.00000
  Y6 Y 0.48971 0.23133 0.31573 1.00000
  Y7 Y 0.48671 0.22680 0.82496 1.00000
  Y8 Y 0.01763 0.25973 0.68831 1.00000
  Cu1 Cu 0.80444 0.05326 0.53594 1.00000
  Cu2 Cu 0.19556 0.94674 0.46406 1.00000
  Cu3 Cu 0.69680 0.44463 0.46453 1.00000
  Cu4 Cu 0.69723 0.44850 0.96304 1.00000
  Cu5 Cu 0.30320 0.55537 0.53547 1.00000
  Cu6 Cu 0.30277 0.55150 0.03696 1.00000
  Ni1 Ni 0.79851 0.05359 0.03737 1.00000
  Ni2 Ni 0.20149 0.94641 0.96263 1.00000
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