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Cu5(HRh)4

Alexandria ALEX

Alex-ID: agm006368545 · Space group: C2/m (#12)

Basic Information

Formula
Cu5(HRh)4
Alex-ID
agm006368545
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.68
ų
Cell a
2.8031
Å
Cell b
6.6690
Å
Cell c
7.1810
Å
α angle
88.42
°
β angle
101.09
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(HRh)4
Cu
5.00 · 38.5%
H
4.00 · 30.8%
Rh
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
0.0342
eV/atom
Corrected total energy
-62.7198
eV
Raw total energy
-62.7198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_49_spg12

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-24 11:42:58

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: agm006368545).

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 agm006368545
data_agm006368545
_cell_length_a     2.80307
_cell_length_b     6.66898
_cell_length_c     7.18100
_cell_angle_alpha  88.41526
_cell_angle_beta   101.08704
_cell_angle_gamma  89.95501
_cell_volume       131.68071
_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 0.44541 0.80970 0.38884 1.00000
  Cu2 Cu 0.55459 0.19030 0.61116 1.00000
  Cu3 Cu 0.00000 0.50000 0.50000 1.00000
  Cu4 Cu 0.34116 0.50640 0.18262 1.00000
  Cu5 Cu 0.65884 0.49360 0.81738 1.00000
  H1 H 0.76288 0.30775 0.02775 1.00000
  H2 H 0.23712 0.69225 0.97225 1.00000
  H3 H 0.43811 0.08192 0.38300 1.00000
  H4 H 0.56189 0.91808 0.61700 1.00000
  Rh1 Rh 0.78249 0.83283 0.06549 1.00000
  Rh2 Rh 0.11494 0.81700 0.72612 1.00000
  Rh3 Rh 0.21751 0.16717 0.93451 1.00000
  Rh4 Rh 0.88506 0.18300 0.27388 1.00000
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