Navigation

HEAS Data Platform · Materials Science Database

Cu(HRh)5

Alexandria ALEX

Alex-ID: agm006540690 · Space group: Pm (#6)

Basic Information

Formula
Cu(HRh)5
Alex-ID
agm006540690
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
99.11
ų
Cell a
2.8210
Å
Cell b
4.9326
Å
Cell c
8.2483
Å
α angle
59.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(HRh)5
Cu
1.00 · 9.1%
H
5.00 · 45.5%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-56.9752
eV
Raw total energy
-56.9752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_81_spg6

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-27 23:31:37.207073

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: agm006540690).

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 agm006540690
data_agm006540690
_cell_length_a     2.82103
_cell_length_b     4.93263
_cell_length_c     8.24832
_cell_angle_alpha  59.71323
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.11064
_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 0.50000 0.92750 0.99794 1.00000
  H1 H 0.50000 0.52673 0.47028 1.00000
  H2 H 0.50000 0.53233 0.06623 1.00000
  H3 H 0.00000 0.04187 0.43569 1.00000
  H4 H 0.00000 0.19417 0.86365 1.00000
  H5 H 0.00000 0.79180 0.77017 1.00000
  Rh1 Rh 0.00000 0.82867 0.30876 1.00000
  Rh2 Rh 0.50000 0.70503 0.64165 1.00000
  Rh3 Rh 0.00000 0.40848 0.98381 1.00000
  Rh4 Rh 0.50000 0.32988 0.31480 1.00000
  Rh5 Rh 0.00000 0.21353 0.64702 1.00000
Get direct link