Navigation

HEAS Data Platform · Materials Science Database

Cd5Ir4

Alexandria ALEX

Alex-ID: agm005503517 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd5Ir4
Alex-ID
agm005503517
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.59
ų
Cell a
6.5055
Å
Cell b
6.5055
Å
Cell c
6.5055
Å
α angle
95.82
°
β angle
95.82
°
γ angle
142.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Ir4
Cd
5.00 · 55.6%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.1654
eV/atom
Corrected total energy
-38.5728
eV
Raw total energy
-38.5728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
7.0573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Cd41Ir8 Ir

Computed at

2023-03-19 12:26:39.174907

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: agm005503517).

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 agm005503517
data_agm005503517
_cell_length_a     6.50550
_cell_length_b     6.50550
_cell_length_c     6.50550
_cell_angle_alpha  95.82194
_cell_angle_beta   95.82194
_cell_angle_gamma  142.85648
_cell_volume       157.58665
_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 0.67107 0.67107 0.34215 1.00000
  Cd3 Cd 0.32893 0.67107 0.00000 1.00000
  Cd4 Cd 0.67107 0.32893 0.00000 1.00000
  Cd5 Cd 0.32893 0.32893 0.65785 1.00000
  Ir1 Ir 0.64989 0.00000 0.64989 1.00000
  Ir2 Ir 0.35011 0.00000 0.35011 1.00000
  Ir3 Ir 0.00000 0.64989 0.64989 1.00000
  Ir4 Ir 0.00000 0.35011 0.35011 1.00000
Get direct link