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Cu3HRh

Alexandria ALEX

Alex-ID: agm006604362 · Space group: P2_1/m (#11)

Basic Information

Formula
Cu3HRh
Alex-ID
agm006604362
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
106.78
ų
Cell a
5.2923
Å
Cell b
4.3473
Å
Cell c
4.6415
Å
α angle
89.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3HRh
Cu
6.00 · 60.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-45.5261
eV
Raw total energy
-45.5261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4660_spg63

Decomposition

H8Rh3 Cu Rh

Computed at

2024-03-04 03:35:03.148640

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: agm006604362).

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 agm006604362
data_agm006604362
_cell_length_a     5.29228
_cell_length_b     4.34726
_cell_length_c     4.64153
_cell_angle_alpha  89.35033
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.78024
_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 0.50337 0.76152 0.16880 1.00000
  Cu2 Cu 0.49663 0.23848 0.83120 1.00000
  Cu3 Cu 0.99663 0.76152 0.16880 1.00000
  Cu4 Cu 0.00337 0.23848 0.83120 1.00000
  Cu5 Cu 0.75000 0.75033 0.66823 1.00000
  Cu6 Cu 0.25000 0.24967 0.33177 1.00000
  H1 H 0.75000 0.45578 0.03250 1.00000
  H2 H 0.25000 0.54422 0.96750 1.00000
  Rh1 Rh 0.75000 0.25007 0.34330 1.00000
  Rh2 Rh 0.25000 0.74993 0.65670 1.00000
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