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Co(S3F)2

Alexandria ALEX

Alex-ID: agm005672934 · Space group: P-1 (#2)

Basic Information

Formula
Co(S3F)2
Alex-ID
agm005672934
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.10
ų
Cell a
4.1398
Å
Cell b
7.3017
Å
Cell c
7.1536
Å
α angle
108.24
°
β angle
98.35
°
γ angle
77.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(S3F)2
Co
1.00 · 11.1%
S
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.0234
eV/atom
Corrected total energy
-43.9400
eV
Raw total energy
-38.0852
eV

Electronic Structure

Indirect band gap
1.6151
eV
Direct band gap
1.7941
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0009
μB

Additional Information

Prototype ID

AB2C6_2234_spg2

Decomposition

CoS7 S5F CoF2

Computed at

2023-07-07 04:12:56.182032

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: agm005672934).

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 agm005672934
data_agm005672934
_cell_length_a     4.13984
_cell_length_b     7.30167
_cell_length_c     7.15360
_cell_angle_alpha  108.23946
_cell_angle_beta   98.34841
_cell_angle_gamma  77.94436
_cell_volume       200.10049
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.81832 0.52447 0.24022 1.00000
  S2 S 0.18168 0.47553 0.75978 1.00000
  S3 S 0.84198 0.71654 0.71322 1.00000
  S4 S 0.00897 0.25081 0.54044 1.00000
  S5 S 0.99103 0.74919 0.45956 1.00000
  S6 S 0.15802 0.28346 0.28678 1.00000
  F1 F 0.37463 0.84676 0.07875 1.00000
  F2 F 0.62537 0.15324 0.92125 1.00000
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