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Cu3Ir3S8

Alexandria ALEX

Alex-ID: agm005696776 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Ir3S8
Alex-ID
agm005696776
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.94
ų
Cell a
6.9429
Å
Cell b
6.9429
Å
Cell c
6.9429
Å
α angle
61.18
°
β angle
61.18
°
γ angle
61.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ir3S8
Cu
3.00 · 21.4%
Ir
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.6625
eV/atom
Corrected total energy
-81.3574
eV
Raw total energy
-76.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
12.2220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Cu(IrS2)2 IrS2 CuS

Computed at

2023-06-29 11:11:38.080138

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: agm005696776).

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 agm005696776
data_agm005696776
_cell_length_a     6.94288
_cell_length_b     6.94288
_cell_length_c     6.94287
_cell_angle_alpha  61.18251
_cell_angle_beta   61.18251
_cell_angle_gamma  61.18251
_cell_volume       242.94367
_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 0.37930 0.37930 0.37930 1.00000
  Cu2 Cu 0.62070 0.62070 0.62070 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  S1 S 0.76014 0.76014 0.76014 1.00000
  S2 S 0.22105 0.75714 0.75714 1.00000
  S3 S 0.75714 0.22105 0.75714 1.00000
  S4 S 0.75714 0.75714 0.22105 1.00000
  S5 S 0.23986 0.23986 0.23986 1.00000
  S6 S 0.77895 0.24286 0.24286 1.00000
  S7 S 0.24286 0.77895 0.24286 1.00000
  S8 S 0.24286 0.24286 0.77895 1.00000
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