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Cd2H5Rh3

Alexandria ALEX

Alex-ID: agm005608656 · Space group: Ibam (#72)

Basic Information

Formula
Cd2H5Rh3
Alex-ID
agm005608656
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
216.19
ų
Cell a
5.4266
Å
Cell b
6.9094
Å
Cell c
6.9094
Å
α angle
89.05
°
β angle
66.88
°
γ angle
66.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2H5Rh3
Cd
4.00 · 20.0%
H
10.00 · 50.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-81.2184
eV
Raw total energy
-81.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0688
eV
DOS at Fermi level
5.7573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_236_spg72

Decomposition

CdH2Rh H8Rh3 CdHRh

Computed at

2023-06-24 12:51:09.002481

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: agm005608656).

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 agm005608656
data_agm005608656
_cell_length_a     5.42663
_cell_length_b     6.90939
_cell_length_c     6.90939
_cell_angle_alpha  89.04518
_cell_angle_beta   66.87682
_cell_angle_gamma  66.87683
_cell_volume       216.19486
_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 0.12103 0.61194 0.14600 1.00000
  Cd2 Cd 0.62103 0.14600 0.61194 1.00000
  Cd3 Cd 0.87897 0.38806 0.85400 1.00000
  Cd4 Cd 0.37897 0.85400 0.38806 1.00000
  H1 H 0.43869 0.15872 0.96391 1.00000
  H2 H 0.93869 0.96391 0.15872 1.00000
  H3 H 0.56131 0.84128 0.03609 1.00000
  H4 H 0.06131 0.03609 0.84128 1.00000
  H5 H 0.47159 0.77841 0.77841 1.00000
  H6 H 0.52841 0.22159 0.22159 1.00000
  H7 H 0.75000 0.50000 0.50000 1.00000
  H8 H 0.25000 0.50000 0.50000 1.00000
  H9 H 0.02841 0.22159 0.22159 1.00000
  H10 H 0.97159 0.77841 0.77841 1.00000
  Rh1 Rh 0.34454 0.60285 0.70807 1.00000
  Rh2 Rh 0.84454 0.70807 0.60285 1.00000
  Rh3 Rh 0.65546 0.39715 0.29193 1.00000
  Rh4 Rh 0.15546 0.29193 0.39715 1.00000
  Rh5 Rh 0.25000 0.00000 1.00000 1.00000
  Rh6 Rh 0.75000 1.00000 0.00000 1.00000
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