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Cu(S3F)2

Alexandria ALEX

Alex-ID: agm005672771 · Space group: C2/m (#12)

Basic Information

Formula
Cu(S3F)2
Alex-ID
agm005672771
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.57
ų
Cell a
7.0912
Å
Cell b
7.0912
Å
Cell c
3.6112
Å
α angle
89.43
°
β angle
89.43
°
γ angle
109.10
°

Composition

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

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.8485
eV/atom
Corrected total energy
-39.4023
eV
Raw total energy
-35.4216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
5.8619
Total magnetisation
0.9363
μB

Additional Information

Prototype ID

AB2C6_74_spg12

Decomposition

CuS2F SF4 Cu2S13

Computed at

2023-07-14 11:23:38.582698

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: agm005672771).

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 agm005672771
data_agm005672771
_cell_length_a     7.09119
_cell_length_b     7.09119
_cell_length_c     3.61125
_cell_angle_alpha  89.42657
_cell_angle_beta   89.42657
_cell_angle_gamma  109.09597
_cell_volume       171.57306
_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 0.75841 0.47219 0.88760 1.00000
  S2 S 0.24159 0.52781 0.11240 1.00000
  S3 S 0.27882 0.27882 0.85264 1.00000
  S4 S 0.47219 0.75841 0.88760 1.00000
  S5 S 0.52781 0.24159 0.11240 1.00000
  S6 S 0.72118 0.72118 0.14736 1.00000
  F1 F 0.88951 0.11049 0.50000 1.00000
  F2 F 0.11049 0.88951 0.50000 1.00000
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