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Y4Cd5Ir2

Alexandria ALEX

Alex-ID: agm005679384 · Space group: P2/m (#10)

Basic Information

Formula
Y4Cd5Ir2
Alex-ID
agm005679384
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
269.96
ų
Cell a
3.6646
Å
Cell b
7.7084
Å
Cell c
9.5812
Å
α angle
94.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Cd5Ir2
Y
4.00 · 36.4%
Cd
5.00 · 45.5%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.4860
eV/atom
Corrected total energy
-53.5386
eV
Raw total energy
-53.5386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
6.7446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Y11Cd9Ir4 Y2CdIr2 YCd3

Computed at

2023-06-22 18:02:00.987288

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: agm005679384).

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 agm005679384
data_agm005679384
_cell_length_a     3.66458
_cell_length_b     7.70841
_cell_length_c     9.58123
_cell_angle_alpha  94.09939
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.95923
_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 0.50000 0.78671 0.55531 1.00000
  Y2 Y 0.50000 0.16995 0.85108 1.00000
  Y3 Y 0.50000 0.21329 0.44469 1.00000
  Y4 Y 0.50000 0.83005 0.14892 1.00000
  Cd1 Cd 0.00000 0.54618 0.32749 1.00000
  Cd2 Cd 0.00000 0.18706 0.15258 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.00000 0.81294 0.84742 1.00000
  Cd5 Cd 0.00000 0.45382 0.67251 1.00000
  Ir1 Ir 0.00000 0.07519 0.64396 1.00000
  Ir2 Ir 0.00000 0.92481 0.35604 1.00000
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