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Cu4RhS5

Alexandria ALEX

Alex-ID: agm066413638 · Space group: R-3m (#166)

Basic Information

Formula
Cu4RhS5
Alex-ID
agm066413638
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.11
ų
Cell a
15.0897
Å
Cell b
15.0897
Å
Cell c
15.0897
Å
α angle
13.88
°
β angle
13.88
°
γ angle
13.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4RhS5
Cu
4.00 · 40.0%
Rh
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-50.4161
eV
Raw total energy
-47.0988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_1294_spg166

Decomposition

Cu3S2 Cu(RhS2)2 CuS

Computed at

2025-02-06 17:47:05

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: agm066413638).

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 agm066413638
data_agm066413638
_cell_length_a     15.08969
_cell_length_b     15.08969
_cell_length_c     15.08969
_cell_angle_alpha  13.88156
_cell_angle_beta   13.88156
_cell_angle_gamma  13.88156
_cell_volume       172.11068
_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 0.40976 0.40976 0.40976 1.00000
  Cu2 Cu 0.14318 0.14318 0.14318 1.00000
  Cu3 Cu 0.85682 0.85682 0.85682 1.00000
  Cu4 Cu 0.59024 0.59024 0.59024 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.35904 0.35904 0.35904 1.00000
  S2 S 0.09360 0.09360 0.09360 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.90640 0.90640 0.90640 1.00000
  S5 S 0.64096 0.64096 0.64096 1.00000
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