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CuC8S4N4Cl

Alexandria ALEX

Alex-ID: agm005264071 · Space group: I-4 (#82)

Basic Information

Formula
CuC8S4N4Cl
Alex-ID
agm005264071
Elements
5
Sites
18
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
360.28
ų
Cell a
10.4251
Å
Cell b
10.4251
Å
Cell c
10.4251
Å
α angle
91.53
°
β angle
91.53
°
γ angle
161.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuC8S4N4Cl
Cu
1.00 · 5.6%
C
8.00 · 44.4%
S
4.00 · 22.2%
N
4.00 · 22.2%
Cl
1.00 · 5.6%

Energy & Stability

Energy above hull
0.8504
eV/atom
Formation energy
0.5910
eV/atom
Corrected total energy
-116.8868
eV
Raw total energy
-114.2330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E8_9_spg82

Decomposition

CuS2Cl Cu(NCl)2 SN CuS C

Computed at

2023-05-08 04:23:56.357033

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: agm005264071).

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 agm005264071
data_agm005264071
_cell_length_a     10.42509
_cell_length_b     10.42509
_cell_length_c     10.42509
_cell_angle_alpha  91.52897
_cell_angle_beta   91.52897
_cell_angle_gamma  161.19750
_cell_volume       360.27662
_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
  C1 C 0.04851 0.70508 0.24651 1.00000
  C2 C 0.45858 0.80200 0.75349 1.00000
  C3 C 0.19800 0.95149 0.65658 1.00000
  C4 C 0.29492 0.54142 0.34342 1.00000
  C5 C 0.98232 0.76497 0.22622 1.00000
  C6 C 0.53876 0.75611 0.77378 1.00000
  C7 C 0.24389 0.01768 0.78265 1.00000
  C8 C 0.23503 0.46124 0.21735 1.00000
  S1 S 0.88980 0.82254 0.20265 1.00000
  S2 S 0.61990 0.68715 0.79735 1.00000
  S3 S 0.31285 0.11020 0.93274 1.00000
  S4 S 0.17746 0.38010 0.06726 1.00000
  N1 N 0.10764 0.64848 0.26442 1.00000
  N2 N 0.38406 0.84323 0.73558 1.00000
  N3 N 0.15677 0.89236 0.54084 1.00000
  N4 N 0.35152 0.61594 0.45916 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
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