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Cu2H5Rh3

Alexandria ALEX

Alex-ID: agm006356646 · Space group: C2/c (#15)

Basic Information

Formula
Cu2H5Rh3
Alex-ID
agm006356646
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
168.35
ų
Cell a
7.2789
Å
Cell b
7.2789
Å
Cell c
5.0565
Å
α angle
73.39
°
β angle
73.39
°
γ angle
41.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H5Rh3
Cu
4.00 · 20.0%
H
10.00 · 50.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-93.0574
eV
Raw total energy
-93.0574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
8.5977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_148_spg72

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-24 14:33:07

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: agm006356646).

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 agm006356646
data_agm006356646
_cell_length_a     7.27891
_cell_length_b     7.27891
_cell_length_c     5.05646
_cell_angle_alpha  73.39287
_cell_angle_beta   73.39287
_cell_angle_gamma  41.29403
_cell_volume       168.34801
_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
  Cu1 Cu 0.11129 0.30526 0.20159 1.00000
  Cu2 Cu 0.30526 0.11129 0.70159 1.00000
  Cu3 Cu 0.88871 0.69474 0.79841 1.00000
  Cu4 Cu 0.69474 0.88871 0.29841 1.00000
  H1 H 0.01758 0.82938 0.50745 1.00000
  H2 H 0.82938 0.01758 0.00745 1.00000
  H3 H 0.98242 0.17062 0.49255 1.00000
  H4 H 0.17062 0.98242 0.99255 1.00000
  H5 H 0.19910 0.49588 0.01966 1.00000
  H6 H 0.80090 0.50412 0.98034 1.00000
  H7 H 0.51101 0.48899 0.25000 1.00000
  H8 H 0.48899 0.51101 0.75000 1.00000
  H9 H 0.50412 0.80090 0.48034 1.00000
  H10 H 0.49588 0.19910 0.51966 1.00000
  Rh1 Rh 0.23856 0.52433 0.33476 1.00000
  Rh2 Rh 0.52433 0.23856 0.83476 1.00000
  Rh3 Rh 0.76144 0.47567 0.66524 1.00000
  Rh4 Rh 0.47567 0.76144 0.16524 1.00000
  Rh5 Rh 0.14218 0.85782 0.75000 1.00000
  Rh6 Rh 0.85782 0.14218 0.25000 1.00000
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