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CdCu2H6Rh

Alexandria ALEX

Alex-ID: agm007750168 · Space group: R-3m (#166)

Basic Information

Formula
CdCu2H6Rh
Alex-ID
agm007750168
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
92.43
ų
Cell a
5.4925
Å
Cell b
5.4925
Å
Cell c
5.4925
Å
α angle
51.04
°
β angle
51.04
°
γ angle
51.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2H6Rh
Cd
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-35.1503
eV
Raw total energy
-35.1503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

CdH2Rh CuH4 Cu

Computed at

2024-02-08 21:11:09

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: agm007750168).

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 agm007750168
data_agm007750168
_cell_length_a     5.49252
_cell_length_b     5.49252
_cell_length_c     5.49252
_cell_angle_alpha  51.04225
_cell_angle_beta   51.04225
_cell_angle_gamma  51.04225
_cell_volume       92.42706
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.19585 0.19585 0.19585 1.00000
  Cu2 Cu 0.80415 0.80415 0.80415 1.00000
  H1 H 0.88354 0.43215 0.43215 1.00000
  H2 H 0.43215 0.43215 0.88354 1.00000
  H3 H 0.56785 0.11646 0.56785 1.00000
  H4 H 0.11646 0.56785 0.56785 1.00000
  H5 H 0.56785 0.56785 0.11646 1.00000
  H6 H 0.43215 0.88354 0.43215 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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