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CuH4Rh

Alexandria ALEX

Alex-ID: agm005755178 · Space group: C2/c (#15)

Basic Information

Formula
CuH4Rh
Alex-ID
agm005755178
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
102.03
ų
Cell a
4.6809
Å
Cell b
5.0591
Å
Cell c
5.6069
Å
α angle
103.27
°
β angle
100.25
°
γ angle
122.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH4Rh
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
0.0116
eV/atom
Corrected total energy
-48.8020
eV
Raw total energy
-48.8020
eV

Electronic Structure

Indirect band gap
0.0442
eV
Direct band gap
0.2480
eV
DOS at Fermi level
0.6902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2334_spg15

Decomposition

H8Rh3 Cu CuH4

Computed at

2023-07-10 00:16:24.131244

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: agm005755178).

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 agm005755178
data_agm005755178
_cell_length_a     4.68095
_cell_length_b     5.05907
_cell_length_c     5.60690
_cell_angle_alpha  103.26883
_cell_angle_beta   100.24734
_cell_angle_gamma  122.06862
_cell_volume       102.02567
_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 0.44721 0.69721 0.39441 1.00000
  Cu2 Cu 0.55279 0.30279 0.60559 1.00000
  H1 H 0.00622 0.66595 0.87932 1.00000
  H2 H 0.37310 0.21337 0.87932 1.00000
  H3 H 0.67813 0.50892 0.38827 1.00000
  H4 H 0.32187 0.49108 0.61173 1.00000
  H5 H 0.78986 0.12065 0.61173 1.00000
  H6 H 0.62690 0.78663 0.12068 1.00000
  H7 H 0.21014 0.87935 0.38827 1.00000
  H8 H 0.99378 0.33405 0.12068 1.00000
  Rh1 Rh 0.81789 0.56789 0.13578 1.00000
  Rh2 Rh 0.18211 0.43211 0.86422 1.00000
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