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Y6Cd3Cu2Ir

Alexandria ALEX

Alex-ID: agm044609239 · Space group: C2/m (#12)

Basic Information

Formula
Y6Cd3Cu2Ir
Alex-ID
agm044609239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.72
ų
Cell a
7.9370
Å
Cell b
7.9370
Å
Cell c
9.0639
Å
α angle
58.30
°
β angle
58.30
°
γ angle
36.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Cd3Cu2Ir
Y
6.00 · 50.0%
Cd
3.00 · 25.0%
Cu
2.00 · 16.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.4127
eV/atom
Corrected total energy
-63.6819
eV
Raw total energy
-63.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Y4CdIr Y2CdCu2 Y5Ir3 YCd

Computed at

2024-09-26 03:06:38.845182

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: agm044609239).

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 agm044609239
data_agm044609239
_cell_length_a     7.93702
_cell_length_b     7.93702
_cell_length_c     9.06389
_cell_angle_alpha  58.29793
_cell_angle_beta   58.29793
_cell_angle_gamma  36.62871
_cell_volume       283.71628
_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 0.57226 0.57226 0.28174 1.00000
  Y2 Y 0.76328 0.76328 0.72262 1.00000
  Y3 Y 0.42774 0.42774 0.71826 1.00000
  Y4 Y 0.91214 0.91214 0.27743 1.00000
  Y5 Y 0.23672 0.23672 0.27738 1.00000
  Y6 Y 0.08786 0.08786 0.72257 1.00000
  Cd1 Cd 0.82995 0.82995 0.00885 1.00000
  Cd2 Cd 0.17005 0.17005 0.99115 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.67717 0.67717 0.49787 1.00000
  Cu2 Cu 0.32283 0.32283 0.50213 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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