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CdH8RuRh2

Alexandria ALEX

Alex-ID: agm007758320 · Space group: C2/m (#12)

Basic Information

Formula
CdH8RuRh2
Alex-ID
agm007758320
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
101.83
ų
Cell a
3.0293
Å
Cell b
5.0582
Å
Cell c
7.2790
Å
α angle
96.78
°
β angle
77.73
°
γ angle
72.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH8RuRh2
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Ru
1.00 · 8.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.0158
eV/atom
Corrected total energy
-51.0094
eV
Raw total energy
-51.0094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
3.4912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1365_spg2

Decomposition

CdH2Rh CdH6Ru H8Ru3 H8Rh3

Computed at

2024-05-04 04:24:08.781799

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: agm007758320).

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 agm007758320
data_agm007758320
_cell_length_a     3.02933
_cell_length_b     5.05824
_cell_length_c     7.27903
_cell_angle_alpha  96.77651
_cell_angle_beta   77.72870
_cell_angle_gamma  72.32218
_cell_volume       101.82681
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.38244 0.82957 0.39432 1.00000
  H2 H 0.43891 0.97447 0.14595 1.00000
  H3 H 0.61756 0.17043 0.60568 1.00000
  H4 H 0.14495 0.64947 0.06447 1.00000
  H5 H 0.85505 0.35053 0.93553 1.00000
  H6 H 0.75793 0.25778 0.22139 1.00000
  H7 H 0.24207 0.74222 0.77861 1.00000
  H8 H 0.56109 0.02553 0.85405 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.59942 0.60948 0.19437 1.00000
  Rh2 Rh 0.40058 0.39052 0.80563 1.00000
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