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CoS4Cl

Alexandria ALEX

Alex-ID: agm005798005 · Space group: P-1 (#2)

Basic Information

Formula
CoS4Cl
Alex-ID
agm005798005
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
256.63
ų
Cell a
5.5830
Å
Cell b
5.5157
Å
Cell c
9.8581
Å
α angle
73.01
°
β angle
63.51
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoS4Cl
Co
2.00 · 16.7%
S
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.6698
eV/atom
Corrected total energy
-57.8128
eV
Raw total energy
-52.5051
eV

Electronic Structure

Indirect band gap
0.1962
eV
Direct band gap
0.2863
eV
DOS at Fermi level
1.2691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3524_spg2

Decomposition

Co3S8 SCl S8Cl

Computed at

2023-07-31 11:26:30.282577

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: agm005798005).

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 agm005798005
data_agm005798005
_cell_length_a     5.58304
_cell_length_b     5.51567
_cell_length_c     9.85812
_cell_angle_alpha  73.00982
_cell_angle_beta   63.50691
_cell_angle_gamma  90.21442
_cell_volume       256.62753
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  S1 S 0.23816 0.35081 0.77421 1.00000
  S2 S 0.17591 0.59917 0.89406 1.00000
  S3 S 0.76184 0.64919 0.22579 1.00000
  S4 S 0.82409 0.40083 0.10594 1.00000
  S5 S 0.33477 0.08431 0.55851 1.00000
  S6 S 0.16418 0.64740 0.43481 1.00000
  S7 S 0.66523 0.91569 0.44149 1.00000
  S8 S 0.83582 0.35260 0.56519 1.00000
  Cl1 Cl 0.25771 0.21143 0.23754 1.00000
  Cl2 Cl 0.74229 0.78857 0.76246 1.00000
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