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Cu(S3I4)2

Alexandria ALEX

Alex-ID: agm072153233 · Space group: P-1 (#2)

Basic Information

Formula
Cu(S3I4)2
Alex-ID
agm072153233
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
773.00
ų
Cell a
6.9188
Å
Cell b
10.5206
Å
Cell c
11.9317
Å
α angle
63.37
°
β angle
84.67
°
γ angle
87.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(S3I4)2
Cu
1.00 · 6.7%
S
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.2214
eV/atom
Corrected total energy
-44.6465
eV
Raw total energy
-40.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_821_spg2

Decomposition

S5I3 CuS2I I

Computed at

2024-10-11 19:02:20.153437

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: agm072153233).

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 agm072153233
data_agm072153233
_cell_length_a     6.91880
_cell_length_b     10.52055
_cell_length_c     11.93173
_cell_angle_alpha  63.36652
_cell_angle_beta   84.67303
_cell_angle_gamma  87.61245
_cell_volume       772.99732
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.69958 0.91400 0.61467 1.00000
  S2 S 0.44312 0.19586 0.46026 1.00000
  S3 S 0.27609 0.88209 0.53130 1.00000
  S4 S 0.30042 0.08600 0.38533 1.00000
  S5 S 0.55688 0.80414 0.53974 1.00000
  S6 S 0.72391 0.11791 0.46870 1.00000
  I1 I 0.87234 0.05507 0.18021 1.00000
  I2 I 0.12766 0.94493 0.81979 1.00000
  I3 I 0.22001 0.20570 0.97677 1.00000
  I4 I 0.50229 0.30441 0.75939 1.00000
  I5 I 0.12084 0.55489 0.38374 1.00000
  I6 I 0.77999 0.79430 0.02323 1.00000
  I7 I 0.49771 0.69559 0.24061 1.00000
  I8 I 0.87916 0.44511 0.61626 1.00000
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