Navigation

HEAS Data Platform · Materials Science Database

CdH4IrRu

Alexandria ALEX

Alex-ID: agm007656867 · Space group: C2/m (#12)

Basic Information

Formula
CdH4IrRu
Alex-ID
agm007656867
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.30
ų
Cell a
5.1689
Å
Cell b
5.1689
Å
Cell c
6.0085
Å
α angle
72.76
°
β angle
72.76
°
γ angle
57.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH4IrRu
Cd
2.00 · 14.3%
H
8.00 · 57.1%
Ir
2.00 · 14.3%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-63.0454
eV
Raw total energy
-63.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1404
eV
DOS at Fermi level
3.8641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

IrRu3 Cd2H7Ir H2 IrRu

Computed at

2024-03-15 18:14:23.313422

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: agm007656867).

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 agm007656867
data_agm007656867
_cell_length_a     5.16891
_cell_length_b     5.16891
_cell_length_c     6.00854
_cell_angle_alpha  72.76458
_cell_angle_beta   72.76458
_cell_angle_gamma  57.40599
_cell_volume       127.30022
_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 0.99591 0.99591 0.76590 1.00000
  Cd2 Cd 0.00409 0.00409 0.23410 1.00000
  H1 H 0.37524 0.37524 0.06551 1.00000
  H2 H 0.62476 0.62476 0.93449 1.00000
  H3 H 0.14119 0.54492 0.58814 1.00000
  H4 H 0.49577 0.49577 0.74530 1.00000
  H5 H 0.45508 0.85881 0.41186 1.00000
  H6 H 0.54492 0.14119 0.58814 1.00000
  H7 H 0.50423 0.50423 0.25470 1.00000
  H8 H 0.85881 0.45508 0.41186 1.00000
  Ir1 Ir 0.71018 0.71018 0.14720 1.00000
  Ir2 Ir 0.28982 0.28982 0.85280 1.00000
  Ru1 Ru 0.27789 0.27789 0.37093 1.00000
  Ru2 Ru 0.72211 0.72211 0.62907 1.00000
Get direct link