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Y8Cu3Ag4Ir

Alexandria ALEX

Alex-ID: agm045489222 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y8Cu3Ag4Ir
Alex-ID
agm045489222
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
361.43
ų
Cell a
7.0952
Å
Cell b
7.0952
Å
Cell c
7.1795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Cu3Ag4Ir
Y
8.00 · 50.0%
Cu
3.00 · 18.8%
Ag
4.00 · 25.0%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.3695
eV/atom
Corrected total energy
-90.3628
eV
Raw total energy
-90.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Y2CuIr YCu YAg

Computed at

2025-02-04 11:58:27

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: agm045489222).

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 agm045489222
data_agm045489222
_cell_length_a     7.09518
_cell_length_b     7.09518
_cell_length_c     7.17954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.42968
_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 0.25353 0.25353 0.26506 1.00000
  Y2 Y 0.74647 0.25353 0.26506 1.00000
  Y3 Y 0.74647 0.25353 0.73494 1.00000
  Y4 Y 0.74647 0.74647 0.26506 1.00000
  Y5 Y 0.25353 0.25353 0.73494 1.00000
  Y6 Y 0.25353 0.74647 0.26506 1.00000
  Y7 Y 0.25353 0.74647 0.73494 1.00000
  Y8 Y 0.74647 0.74647 0.73494 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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