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Cu3H9Rh4

Alexandria ALEX

Alex-ID: agm006363642 · Space group: R3 (#146)

Basic Information

Formula
Cu3H9Rh4
Alex-ID
agm006363642
Elements
3
Sites
16
Space group
R3 (#146)
Crystal system
trigonal
Volume
128.68
ų
Cell a
7.8078
Å
Cell b
7.8078
Å
Cell c
7.8078
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H9Rh4
Cu
3.00 · 18.8%
H
9.00 · 56.3%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
0.0104
eV/atom
Corrected total energy
-70.8762
eV
Raw total energy
-70.8762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_12_spg146

Decomposition

H8Rh3 Cu Rh

Computed at

2024-02-25 06:37:51

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: agm006363642).

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 agm006363642
data_agm006363642
_cell_length_a     7.80780
_cell_length_b     7.80780
_cell_length_c     7.80780
_cell_angle_alpha  33.43427
_cell_angle_beta   33.43427
_cell_angle_gamma  33.43427
_cell_volume       128.68032
_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 0.03271 0.03271 0.03271 1.00000
  Cu2 Cu 0.14585 0.14585 0.14585 1.00000
  Cu3 Cu 0.58464 0.58464 0.58464 1.00000
  H1 H 0.65705 0.40444 0.95986 1.00000
  H2 H 0.95986 0.65705 0.40444 1.00000
  H3 H 0.40444 0.95986 0.65705 1.00000
  H4 H 0.54731 0.74102 0.16778 1.00000
  H5 H 0.16778 0.54731 0.74102 1.00000
  H6 H 0.74102 0.16778 0.54731 1.00000
  H7 H 0.58550 0.98757 0.18116 1.00000
  H8 H 0.98757 0.18116 0.58550 1.00000
  H9 H 0.18116 0.58550 0.98757 1.00000
  Rh1 Rh 0.43667 0.43667 0.43667 1.00000
  Rh2 Rh 0.86794 0.86794 0.86794 1.00000
  Rh3 Rh 0.72568 0.72568 0.72568 1.00000
  Rh4 Rh 0.30095 0.30095 0.30095 1.00000
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