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HEAS Data Platform · Materials Science Database

Y8Cu4Ni3Ir

Alexandria ALEX

Alex-ID: agm048692004 · Space group: Cm (#8)

Basic Information

Formula
Y8Cu4Ni3Ir
Alex-ID
agm048692004
Elements
4
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
339.61
ų
Cell a
7.0298
Å
Cell b
7.0298
Å
Cell c
7.5071
Å
α angle
74.38
°
β angle
105.62
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Cu4Ni3Ir
Y
8.00 · 50.0%
Cu
4.00 · 25.0%
Ni
3.00 · 18.8%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4207
eV/atom
Corrected total energy
-101.0209
eV
Raw total energy
-101.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y8Cu4Ni3Ir

Computed at

2025-03-05 07:40:26

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: agm048692004).

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 agm048692004
data_agm048692004
_cell_length_a     7.02978
_cell_length_b     7.02978
_cell_length_c     7.50705
_cell_angle_alpha  74.38390
_cell_angle_beta   105.61610
_cell_angle_gamma  102.81523
_cell_volume       339.60999
_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 0.62745 0.86718 0.98863 1.00000
  Y2 Y 0.65877 0.34123 0.62785 1.00000
  Y3 Y 0.62545 0.87192 0.49448 1.00000
  Y4 Y 0.15954 0.84046 0.62802 1.00000
  Y5 Y 0.65523 0.34477 0.13372 1.00000
  Y6 Y 0.13282 0.37255 0.98863 1.00000
  Y7 Y 0.15425 0.84575 0.13309 1.00000
  Y8 Y 0.12808 0.37455 0.49448 1.00000
  Cu1 Cu 0.94537 0.05463 0.27473 1.00000
  Cu2 Cu 0.84776 0.66231 0.84882 1.00000
  Cu3 Cu 0.33769 0.15224 0.84882 1.00000
  Cu4 Cu 0.44535 0.55465 0.27667 1.00000
  Ni1 Ni 0.83659 0.66205 0.34401 1.00000
  Ni2 Ni 0.94752 0.05248 0.77835 1.00000
  Ni3 Ni 0.33795 0.16341 0.34401 1.00000
  Ir1 Ir 0.44091 0.55909 0.77192 1.00000
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