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CdHIr2

Alexandria ALEX

Alex-ID: agm002835451 · Space group: I-42d (#122)

Basic Information

Formula
CdHIr2
Alex-ID
agm002835451
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
114.12
ų
Cell a
5.6739
Å
Cell b
5.6739
Å
Cell c
5.3537
Å
α angle
58.00
°
β angle
58.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHIr2
H
2.00 · 25.0%
Ir
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4521
eV/atom
Formation energy
0.4033
eV/atom
Corrected total energy
-40.5441
eV
Raw total energy
-40.5441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Cd2H4Ir Ir Cd41Ir8

Computed at

2017-02-23 19:09:26

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: agm002835451).

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 agm002835451
data_agm002835451
_cell_length_a     5.67394
_cell_length_b     5.67394
_cell_length_c     5.35371
_cell_angle_alpha  58.00081
_cell_angle_beta   58.00081
_cell_angle_gamma  90.00000
_cell_volume       114.11921
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.45223 0.12500 0.25000 1.00000
  Ir2 Ir 0.29777 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.54777 0.75000 1.00000
  Ir4 Ir 0.87500 0.70223 0.75000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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