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Cd2H4Ir

Alexandria ALEX

Alex-ID: agm007285573 · Space group: C2/c (#15)

Basic Information

Formula
Cd2H4Ir
Alex-ID
agm007285573
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
190.18
ų
Cell a
5.1766
Å
Cell b
5.1766
Å
Cell c
7.5506
Å
α angle
97.44
°
β angle
82.58
°
γ angle
74.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2H4Ir
Cd
4.00 · 28.6%
H
8.00 · 57.1%
Ir
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0917
eV/atom
Corrected total energy
-48.6182
eV
Raw total energy
-48.6182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2644
eV
DOS at Fermi level
1.2453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_642_spg15

Decomposition

Cd2H4Ir

Computed at

2024-12-25 03:55:35

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: agm007285573).

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 agm007285573
data_agm007285573
_cell_length_a     5.17660
_cell_length_b     5.17659
_cell_length_c     7.55061
_cell_angle_alpha  97.44368
_cell_angle_beta   82.57818
_cell_angle_gamma  74.22381
_cell_volume       190.18495
_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 0.43278 0.76714 0.12173 1.00000
  Cd2 Cd 0.56723 0.23282 0.87822 1.00000
  Cd3 Cd 0.76693 0.43333 0.37803 1.00000
  Cd4 Cd 0.23304 0.56673 0.62199 1.00000
  H1 H 0.61685 0.09523 0.26168 1.00000
  H2 H 0.12714 0.21552 0.11613 1.00000
  H3 H 0.87281 0.78449 0.88389 1.00000
  H4 H 0.09516 0.61738 0.23874 1.00000
  H5 H 0.78534 0.87269 0.61649 1.00000
  H6 H 0.90487 0.38260 0.76125 1.00000
  H7 H 0.38317 0.90480 0.73835 1.00000
  H8 H 0.21471 0.12727 0.38349 1.00000
  Ir1 Ir 0.31686 0.31709 0.25002 1.00000
  Ir2 Ir 0.68313 0.68290 0.74999 1.00000
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