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Cd(SbIr)2

Alexandria ALEX

Alex-ID: agm005407097 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cd(SbIr)2
Alex-ID
agm005407097
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.30
ų
Cell a
8.5661
Å
Cell b
8.5661
Å
Cell c
8.5661
Å
α angle
152.78
°
β angle
152.78
°
γ angle
38.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(SbIr)2
Cd
1.00 · 20.0%
Sb
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-26.7514
eV
Raw total energy
-26.7514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
2.5844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Sb2Ir Ir Cd41Ir8

Computed at

2023-03-17 11:55:22.390445

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: agm005407097).

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 agm005407097
data_agm005407097
_cell_length_a     8.56614
_cell_length_b     8.56614
_cell_length_c     8.56614
_cell_angle_alpha  152.77843
_cell_angle_beta   152.77843
_cell_angle_gamma  38.87762
_cell_volume       131.29916
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.64490 0.64490 0.00000 1.00000
  Sb2 Sb 0.35510 0.35510 0.00000 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
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