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CuH5Rh4

Alexandria ALEX

Alex-ID: agm006492001 · Space group: I-4 (#82)

Basic Information

Formula
CuH5Rh4
Alex-ID
agm006492001
Elements
3
Sites
10
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
88.00
ų
Cell a
4.1419
Å
Cell b
5.0426
Å
Cell c
5.0777
Å
α angle
80.07
°
β angle
65.33
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH5Rh4
Cu
1.00 · 10.0%
H
5.00 · 50.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-49.7148
eV
Raw total energy
-49.7148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.4667
Total magnetisation
-0.5918
μB

Additional Information

Prototype ID

AB4C5_1052_spg12

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-27 23:30:32.498932

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: agm006492001).

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 agm006492001
data_agm006492001
_cell_length_a     4.14191
_cell_length_b     5.04263
_cell_length_c     5.07768
_cell_angle_alpha  80.07362
_cell_angle_beta   65.33029
_cell_angle_gamma  65.93542
_cell_volume       87.99708
_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 0.07613 0.89676 0.94960 1.00000
  H1 H 0.22595 0.19552 0.84880 1.00000
  H2 H 0.02761 0.79790 0.65403 1.00000
  H3 H 0.82433 0.40162 0.45151 1.00000
  H4 H 0.62727 0.00366 0.24857 1.00000
  H5 H 0.42186 0.60220 0.05305 1.00000
  Rh1 Rh 0.87680 0.49560 0.75233 1.00000
  Rh2 Rh 0.68040 0.09444 0.54687 1.00000
  Rh3 Rh 0.47366 0.70202 0.35026 1.00000
  Rh4 Rh 0.27629 0.29997 0.14498 1.00000
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