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CdCu(H2Rh)2

Alexandria ALEX

Alex-ID: agm007464052 · Space group: I-42m (#121)

Basic Information

Formula
CdCu(H2Rh)2
Alex-ID
agm007464052
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
76.61
ų
Cell a
5.0879
Å
Cell b
5.0443
Å
Cell c
4.3685
Å
α angle
64.98
°
β angle
63.94
°
γ angle
51.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu(H2Rh)2
Cd
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-33.2224
eV
Raw total energy
-33.2224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

CdH2Rh CdHRh Cu H8Rh3

Computed at

2024-03-26 03:22:43.832932

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: agm007464052).

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 agm007464052
data_agm007464052
_cell_length_a     5.08793
_cell_length_b     5.04430
_cell_length_c     4.36853
_cell_angle_alpha  64.97674
_cell_angle_beta   63.94415
_cell_angle_gamma  51.07910
_cell_volume       76.61090
_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 0.63420 0.63420 0.36580 1.00000
  Cu1 Cu 0.13218 0.13218 0.86782 1.00000
  H1 H 0.14772 0.77539 0.85228 1.00000
  H2 H 0.11147 0.48215 0.51785 1.00000
  H3 H 0.48215 0.11147 0.88853 1.00000
  H4 H 0.77539 0.14772 0.22461 1.00000
  Rh1 Rh 0.38457 0.38457 0.11543 1.00000
  Rh2 Rh 0.88457 0.88457 0.61543 1.00000
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