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Cd3(H2Ir)2

Alexandria ALEX

Alex-ID: agm005656170 · Space group: C2/m (#12)

Basic Information

Formula
Cd3(H2Ir)2
Alex-ID
agm005656170
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.30
ų
Cell a
3.0447
Å
Cell b
5.3200
Å
Cell c
7.9243
Å
α angle
101.51
°
β angle
90.00
°
γ angle
106.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3(H2Ir)2
Cd
3.00 · 33.3%
H
4.00 · 44.4%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0594
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-33.6288
eV
Raw total energy
-33.6288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
1.4694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_930_spg12

Decomposition

Cd2H4Ir Ir Cd41Ir8

Computed at

2023-06-27 03:55:13.001027

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: agm005656170).

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 agm005656170
data_agm005656170
_cell_length_a     3.04474
_cell_length_b     5.31999
_cell_length_c     7.92433
_cell_angle_alpha  101.50513
_cell_angle_beta   90.00000
_cell_angle_gamma  106.62823
_cell_volume       120.29638
_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 0.63689 0.27379 0.64973 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.36311 0.72621 0.35027 1.00000
  H1 H 0.71917 0.43834 0.13952 1.00000
  H2 H 0.28083 0.56166 0.86048 1.00000
  H3 H 0.93254 0.86508 0.64616 1.00000
  H4 H 0.06746 0.13492 0.35384 1.00000
  Ir1 Ir 0.62412 0.24824 0.28256 1.00000
  Ir2 Ir 0.37588 0.75176 0.71744 1.00000
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