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CdH8IrRh4

Alexandria ALEX

Alex-ID: agm007057258 · Space group: R3m (#160)

Basic Information

Formula
CdH8IrRh4
Alex-ID
agm007057258
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
126.63
ų
Cell a
5.6470
Å
Cell b
5.6470
Å
Cell c
5.6470
Å
α angle
59.76
°
β angle
59.76
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH8IrRh4
Cd
1.00 · 7.1%
H
8.00 · 57.1%
Ir
1.00 · 7.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
0.0745
eV/atom
Corrected total energy
-64.0654
eV
Raw total energy
-64.0654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_89_spg160

Decomposition

Ir8Rh Ir5Rh2 CdHRh H8Rh3

Computed at

2024-07-09 21:18:26.728094

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: agm007057258).

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 agm007057258
data_agm007057258
_cell_length_a     5.64696
_cell_length_b     5.64696
_cell_length_c     5.64696
_cell_angle_alpha  59.75703
_cell_angle_beta   59.75703
_cell_angle_gamma  59.75703
_cell_volume       126.62731
_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 0.32592 0.32592 0.32592 1.00000
  H1 H 0.33498 0.33498 0.75454 1.00000
  H2 H 0.75454 0.33498 0.33498 1.00000
  H3 H 0.33498 0.75454 0.33498 1.00000
  H4 H 0.15850 0.15850 0.15850 1.00000
  H5 H 0.80230 0.80230 0.32491 1.00000
  H6 H 0.32491 0.80230 0.80230 1.00000
  H7 H 0.80230 0.32491 0.80230 1.00000
  H8 H 0.82436 0.82436 0.82436 1.00000
  Ir1 Ir 0.94839 0.94839 0.94839 1.00000
  Rh1 Rh 0.55903 0.55903 0.55903 1.00000
  Rh2 Rh 0.94274 0.94274 0.44434 1.00000
  Rh3 Rh 0.44434 0.94274 0.94274 1.00000
  Rh4 Rh 0.94274 0.44434 0.94274 1.00000
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