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CuH7Rh4

Alexandria ALEX

Alex-ID: agm007337436 · Space group: C2/m (#12)

Basic Information

Formula
CuH7Rh4
Alex-ID
agm007337436
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.17
ų
Cell a
5.6610
Å
Cell b
5.6610
Å
Cell c
5.5198
Å
α angle
93.19
°
β angle
93.19
°
γ angle
32.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH7Rh4
Cu
1.00 · 8.3%
H
7.00 · 58.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
0.0896
eV/atom
Corrected total energy
-55.1682
eV
Raw total energy
-55.1682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
5.0781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_97_spg12

Decomposition

H8Rh3 Cu Rh

Computed at

2024-03-21 09:05:09

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: agm007337436).

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 agm007337436
data_agm007337436
_cell_length_a     5.66096
_cell_length_b     5.66096
_cell_length_c     5.51977
_cell_angle_alpha  93.18833
_cell_angle_beta   93.18833
_cell_angle_gamma  32.60950
_cell_volume       95.16709
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.80405 0.80405 0.19573 1.00000
  H2 H 0.19595 0.19595 0.80427 1.00000
  H3 H 0.96818 0.96818 0.13206 1.00000
  H4 H 0.03182 0.03182 0.86794 1.00000
  H5 H 0.17544 0.17544 0.21290 1.00000
  H6 H 0.50000 0.50000 0.50000 1.00000
  H7 H 0.82456 0.82456 0.78710 1.00000
  Rh1 Rh 0.59879 0.59879 0.84486 1.00000
  Rh2 Rh 0.40121 0.40121 0.15514 1.00000
  Rh3 Rh 0.67164 0.67164 0.32964 1.00000
  Rh4 Rh 0.32836 0.32836 0.67036 1.00000
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