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Cd5(HIr)2

Alexandria ALEX

Alex-ID: agm006679892 · Space group: Fmm2 (#42)

Basic Information

Formula
Cd5(HIr)2
Alex-ID
agm006679892
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
151.33
ų
Cell a
5.6978
Å
Cell b
5.6967
Å
Cell c
5.9636
Å
α angle
104.78
°
β angle
104.80
°
γ angle
116.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5(HIr)2
Cd
5.00 · 55.6%
H
2.00 · 22.2%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
0.0438
eV/atom
Corrected total energy
-28.4255
eV
Raw total energy
-28.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
3.1273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1680_spg42

Decomposition

Cd2H4Ir Ir Cd41Ir8

Computed at

2024-02-26 10:39:22

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: agm006679892).

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 agm006679892
data_agm006679892
_cell_length_a     5.69776
_cell_length_b     5.69669
_cell_length_c     5.96358
_cell_angle_alpha  104.78208
_cell_angle_beta   104.80315
_cell_angle_gamma  116.57217
_cell_volume       151.33012
_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 0.63469 0.32429 0.46276 1.00000
  Cd2 Cd 0.32485 0.63531 0.46269 1.00000
  Cd3 Cd 0.98644 0.98645 0.48575 1.00000
  Cd4 Cd 0.22185 0.72255 0.94103 1.00000
  Cd5 Cd 0.72289 0.22220 0.94178 1.00000
  H1 H 0.05212 0.05183 0.13499 1.00000
  H2 H 0.58322 0.58342 0.13400 1.00000
  Ir1 Ir 0.72157 0.72157 0.93665 1.00000
  Ir2 Ir 0.25236 0.25238 0.00035 1.00000
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