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Y10Cd3Ir

Alexandria ALEX

Alex-ID: agm022646133 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Y10Cd3Ir
Alex-ID
agm022646133
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
799.66
ų
Cell a
9.6987
Å
Cell b
9.6987
Å
Cell c
9.8163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y10Cd3Ir
Y
20.00 · 71.4%
Cd
6.00 · 21.4%
Ir
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3480
eV/atom
Corrected total energy
-162.2695
eV
Raw total energy
-162.2695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
28.4277
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C10_10_spg194

Decomposition

Y10Cd3Ir

Computed at

2025-01-19 11:36:10

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: agm022646133).

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 agm022646133
data_agm022646133
_cell_length_a     9.69871
_cell_length_b     9.69871
_cell_length_c     9.81634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       799.66437
_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 0.20903 0.79097 0.94006 1.00000
  Y2 Y 0.20903 0.41806 0.94006 1.00000
  Y3 Y 0.58194 0.79097 0.94006 1.00000
  Y4 Y 0.79097 0.20903 0.05994 1.00000
  Y5 Y 0.79097 0.58194 0.05994 1.00000
  Y6 Y 0.41806 0.20903 0.05994 1.00000
  Y7 Y 0.79097 0.20903 0.44006 1.00000
  Y8 Y 0.79097 0.58194 0.44006 1.00000
  Y9 Y 0.41806 0.20903 0.44006 1.00000
  Y10 Y 0.20903 0.79097 0.55994 1.00000
  Y11 Y 0.20903 0.41806 0.55994 1.00000
  Y12 Y 0.58194 0.79097 0.55994 1.00000
  Y13 Y 0.54173 0.45827 0.75000 1.00000
  Y14 Y 0.54173 0.08345 0.75000 1.00000
  Y15 Y 0.91655 0.45827 0.75000 1.00000
  Y16 Y 0.45827 0.54173 0.25000 1.00000
  Y17 Y 0.45827 0.91655 0.25000 1.00000
  Y18 Y 0.08345 0.54173 0.25000 1.00000
  Y19 Y 0.00000 0.00000 0.00000 1.00000
  Y20 Y 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.88483 0.11517 0.75000 1.00000
  Cd2 Cd 0.88483 0.76965 0.75000 1.00000
  Cd3 Cd 0.23035 0.11517 0.75000 1.00000
  Cd4 Cd 0.11517 0.88483 0.25000 1.00000
  Cd5 Cd 0.11517 0.23035 0.25000 1.00000
  Cd6 Cd 0.76965 0.88483 0.25000 1.00000
  Ir1 Ir 0.33333 0.66667 0.75000 1.00000
  Ir2 Ir 0.66667 0.33333 0.25000 1.00000
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