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Cd(HIr)3

Alexandria ALEX

Alex-ID: agm006468340 · Space group: P-1 (#2)

Basic Information

Formula
Cd(HIr)3
Alex-ID
agm006468340
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.37
ų
Cell a
4.7553
Å
Cell b
5.2143
Å
Cell c
7.7049
Å
α angle
102.11
°
β angle
110.33
°
γ angle
103.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(HIr)3
Cd
2.00 · 14.3%
H
6.00 · 42.9%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1772
eV/atom
Formation energy
0.1185
eV/atom
Corrected total energy
-72.7920
eV
Raw total energy
-72.7920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0607
eV
DOS at Fermi level
7.9266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_550_spg2

Decomposition

Cd2H4Ir Cd2H7Ir Ir

Computed at

2024-02-27 10:48:30

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: agm006468340).

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 agm006468340
data_agm006468340
_cell_length_a     4.75533
_cell_length_b     5.21434
_cell_length_c     7.70487
_cell_angle_alpha  102.10649
_cell_angle_beta   110.32589
_cell_angle_gamma  103.27142
_cell_volume       165.36588
_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 0.72749 0.28577 0.03520 1.00000
  Cd2 Cd 0.27251 0.71423 0.96480 1.00000
  H1 H 0.48793 0.17496 0.30381 1.00000
  H2 H 0.32548 0.45554 0.23424 1.00000
  H3 H 0.99114 0.91870 0.18625 1.00000
  H4 H 0.00886 0.08130 0.81375 1.00000
  H5 H 0.67452 0.54446 0.76576 1.00000
  H6 H 0.51207 0.82504 0.69619 1.00000
  Ir1 Ir 0.21070 0.98808 0.67162 1.00000
  Ir2 Ir 0.28287 0.46930 0.59728 1.00000
  Ir3 Ir 0.77707 0.25667 0.67414 1.00000
  Ir4 Ir 0.22293 0.74333 0.32586 1.00000
  Ir5 Ir 0.71713 0.53070 0.40272 1.00000
  Ir6 Ir 0.78930 0.01192 0.32838 1.00000
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