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Cu3H3Rh5

Alexandria ALEX

Alex-ID: agm006357583 · Space group: Amm2 (#38)

Basic Information

Formula
Cu3H3Rh5
Alex-ID
agm006357583
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
120.73
ų
Cell a
6.9809
Å
Cell b
6.9809
Å
Cell c
2.7501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H3Rh5
Cu
3.00 · 27.3%
H
3.00 · 27.3%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
0.1675
eV/atom
Corrected total energy
-57.1133
eV
Raw total energy
-57.1133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.4090
Total magnetisation
0.8305
μB

Additional Information

Prototype ID

A3B3C5_61_spg189

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-24 09:29:23

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: agm006357583).

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 agm006357583
data_agm006357583
_cell_length_a     6.98092
_cell_length_b     6.98092
_cell_length_c     2.75010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.73116
_cell_volume       120.73193
_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 0.63107 0.02270 0.00000 1.00000
  Cu2 Cu 0.02270 0.63107 0.00000 1.00000
  Cu3 Cu 0.33107 0.33107 0.00000 1.00000
  H1 H 0.45226 0.93128 0.50000 1.00000
  H2 H 0.57461 0.57461 0.50000 1.00000
  H3 H 0.93128 0.45226 0.50000 1.00000
  Rh1 Rh 0.65554 0.36345 0.50000 1.00000
  Rh2 Rh 0.36345 0.65554 0.50000 1.00000
  Rh3 Rh 0.23486 0.99206 0.50000 1.00000
  Rh4 Rh 0.81820 0.81820 0.50000 1.00000
  Rh5 Rh 0.99206 0.23486 0.50000 1.00000
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