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Cd5H2Ir3

Alexandria ALEX

Alex-ID: agm007264541 · Space group: P1 (#1)

Basic Information

Formula
Cd5H2Ir3
Alex-ID
agm007264541
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.39
ų
Cell a
4.9038
Å
Cell b
5.4850
Å
Cell c
6.1431
Å
α angle
106.27
°
β angle
90.02
°
γ angle
101.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5H2Ir3
Cd
5.00 · 50.0%
H
2.00 · 20.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
0.1449
eV/atom
Corrected total energy
-36.2314
eV
Raw total energy
-36.2314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_719_spg5

Decomposition

Cd2H4Ir Ir Cd41Ir8

Computed at

2024-03-15 06:16:41.271500

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: agm007264541).

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 agm007264541
data_agm007264541
_cell_length_a     4.90381
_cell_length_b     5.48497
_cell_length_c     6.14312
_cell_angle_alpha  106.27163
_cell_angle_beta   90.01523
_cell_angle_gamma  101.09831
_cell_volume       155.39013
_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 0.05279 0.95417 0.82371 1.00000
  Cd2 Cd 0.22407 0.46970 0.69962 1.00000
  Cd3 Cd 0.59960 0.09060 0.10629 1.00000
  Cd4 Cd 0.08131 0.95066 0.31948 1.00000
  Cd5 Cd 0.61456 0.10119 0.60724 1.00000
  H1 H 0.42817 0.63715 0.40212 1.00000
  H2 H 0.42794 0.63383 0.07755 1.00000
  Ir1 Ir 0.73831 0.56150 0.46037 1.00000
  Ir2 Ir 0.73822 0.55451 0.98589 1.00000
  Ir3 Ir 0.17507 0.42399 0.18906 1.00000
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