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CdAsIr5

Alexandria ALEX

Alex-ID: agm002136229 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CdAsIr5
Alex-ID
agm002136229
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
112.11
ų
Cell a
4.0590
Å
Cell b
4.0590
Å
Cell c
6.8044
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAsIr5
As
1.00 · 14.3%
Ir
5.00 · 71.4%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3981
eV/atom
Formation energy
0.2856
eV/atom
Corrected total energy
-47.8788
eV
Raw total energy
-47.8788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

As2Ir Ir Cd41Ir8

Computed at

2018-05-27 00:48:43

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: agm002136229).

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 agm002136229
data_agm002136229
_cell_length_a     4.05899
_cell_length_b     4.05899
_cell_length_c     6.80442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.10584
_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
  As1 As 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.28761 1.00000
  Ir2 Ir 0.00000 0.50000 0.71239 1.00000
  Ir3 Ir 0.50000 0.00000 0.28761 1.00000
  Ir4 Ir 0.50000 0.00000 0.71239 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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