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Cd3Ir4

Alexandria ALEX

Alex-ID: agm005487480 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd3Ir4
Alex-ID
agm005487480
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.89
ų
Cell a
14.8507
Å
Cell b
14.8507
Å
Cell c
14.8507
Å
α angle
169.02
°
β angle
169.02
°
γ angle
15.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ir4
Cd
3.00 · 42.9%
Ir
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1390
eV/atom
Corrected total energy
-37.2413
eV
Raw total energy
-37.2413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.8176
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Cd41Ir8 Ir

Computed at

2023-03-19 10:08:28.672639

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: agm005487480).

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 agm005487480
data_agm005487480
_cell_length_a     14.85074
_cell_length_b     14.85074
_cell_length_c     14.85074
_cell_angle_alpha  169.01634
_cell_angle_beta   169.01634
_cell_angle_gamma  15.55721
_cell_volume       118.89086
_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
  Cd2 Cd 0.70654 0.70654 0.00000 1.00000
  Cd3 Cd 0.29346 0.29346 0.00000 1.00000
  Ir1 Ir 0.86646 0.86646 0.00000 1.00000
  Ir2 Ir 0.57443 0.57443 0.00000 1.00000
  Ir3 Ir 0.42557 0.42557 0.00000 1.00000
  Ir4 Ir 0.13354 0.13354 0.00000 1.00000
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