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CdIr

Alexandria ALEX

Alex-ID: agm004448009 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CdIr
Alex-ID
agm004448009
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
592.35
ų
Cell a
4.9448
Å
Cell b
14.8369
Å
Cell c
8.0740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIr
Cd
16.00 · 50.0%
Ir
16.00 · 50.0%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
0.2542
eV/atom
Corrected total energy
-148.4175
eV
Raw total energy
-148.4175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.3192
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Cd41Ir8 Ir

Computed at

2022-05-29 17:30:14.688840

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: agm004448009).

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 agm004448009
data_agm004448009
_cell_length_a     4.94475
_cell_length_b     14.83692
_cell_length_c     8.07403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.35010
_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 0.66715 1.00000
  Cd2 Cd 0.00000 0.00000 0.33285 1.00000
  Cd3 Cd 0.25000 0.75000 0.58285 1.00000
  Cd4 Cd 0.25000 0.75000 0.91715 1.00000
  Cd5 Cd 0.00000 0.50000 0.16715 1.00000
  Cd6 Cd 0.00000 0.50000 0.83285 1.00000
  Cd7 Cd 0.25000 0.25000 0.08285 1.00000
  Cd8 Cd 0.25000 0.25000 0.41715 1.00000
  Cd9 Cd 0.50000 0.00000 0.16715 1.00000
  Cd10 Cd 0.50000 0.00000 0.83285 1.00000
  Cd11 Cd 0.75000 0.75000 0.08285 1.00000
  Cd12 Cd 0.75000 0.75000 0.41715 1.00000
  Cd13 Cd 0.50000 0.50000 0.66715 1.00000
  Cd14 Cd 0.50000 0.50000 0.33285 1.00000
  Cd15 Cd 0.75000 0.25000 0.58285 1.00000
  Cd16 Cd 0.75000 0.25000 0.91715 1.00000
  Ir1 Ir 0.00000 0.08532 0.00000 1.00000
  Ir2 Ir 0.00000 0.91468 0.00000 1.00000
  Ir3 Ir 0.25000 0.66468 0.25000 1.00000
  Ir4 Ir 0.25000 0.83532 0.25000 1.00000
  Ir5 Ir 0.00000 0.58532 0.50000 1.00000
  Ir6 Ir 0.00000 0.41468 0.50000 1.00000
  Ir7 Ir 0.25000 0.16468 0.75000 1.00000
  Ir8 Ir 0.25000 0.33532 0.75000 1.00000
  Ir9 Ir 0.50000 0.08532 0.50000 1.00000
  Ir10 Ir 0.50000 0.91468 0.50000 1.00000
  Ir11 Ir 0.75000 0.66468 0.75000 1.00000
  Ir12 Ir 0.75000 0.83532 0.75000 1.00000
  Ir13 Ir 0.50000 0.58532 0.00000 1.00000
  Ir14 Ir 0.50000 0.41468 0.00000 1.00000
  Ir15 Ir 0.75000 0.16468 0.25000 1.00000
  Ir16 Ir 0.75000 0.33532 0.25000 1.00000
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