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CdH6Ir2Pd

Alexandria ALEX

Alex-ID: agm007478752 · Space group: P-1 (#2)

Basic Information

Formula
CdH6Ir2Pd
Alex-ID
agm007478752
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.02
ų
Cell a
4.9403
Å
Cell b
4.8584
Å
Cell c
5.0893
Å
α angle
97.27
°
β angle
108.20
°
γ angle
102.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6Ir2Pd
Cd
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1266
eV/atom
Formation energy
0.0351
eV/atom
Corrected total energy
-42.9259
eV
Raw total energy
-42.9259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
3.8478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_229_spg12

Decomposition

Cd(HPd)2 Cd2H7Ir H4Pd Ir

Computed at

2024-07-09 19:55:55.466622

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: agm007478752).

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 agm007478752
data_agm007478752
_cell_length_a     4.94033
_cell_length_b     4.85836
_cell_length_c     5.08932
_cell_angle_alpha  97.27430
_cell_angle_beta   108.20134
_cell_angle_gamma  102.09111
_cell_volume       111.01557
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.67294 0.49581 0.37745 1.00000
  H2 H 0.92949 0.26301 0.25138 1.00000
  H3 H 0.22783 0.37723 0.98240 1.00000
  H4 H 0.32706 0.50419 0.62255 1.00000
  H5 H 0.07051 0.73699 0.74862 1.00000
  H6 H 0.77217 0.62277 0.01760 1.00000
  Ir1 Ir 0.58811 0.28024 0.08249 1.00000
  Ir2 Ir 0.41189 0.71976 0.91751 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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