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CuS4F

Alexandria ALEX

Alex-ID: agm005751887 · Space group: C2/m (#12)

Basic Information

Formula
CuS4F
Alex-ID
agm005751887
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.21
ų
Cell a
10.1832
Å
Cell b
9.3297
Å
Cell c
3.1588
Å
α angle
79.97
°
β angle
81.13
°
γ angle
149.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuS4F
Cu
1.00 · 16.7%
S
4.00 · 66.7%
F
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-0.7682
eV/atom
Corrected total energy
-26.6995
eV
Raw total energy
-24.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
2.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2986_spg12

Decomposition

CuS2F SF4 Cu2S13

Computed at

2023-07-28 10:06:45.308820

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: agm005751887).

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 agm005751887
data_agm005751887
_cell_length_a     10.18317
_cell_length_b     9.32973
_cell_length_c     3.15880
_cell_angle_alpha  79.97432
_cell_angle_beta   81.12785
_cell_angle_gamma  149.63164
_cell_volume       118.21354
_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 0.99830 0.50291 0.50139 1.00000
  S1 S 0.29659 0.13462 0.52814 1.00000
  S2 S 0.69956 0.87062 0.47441 1.00000
  S3 S 0.93387 0.63814 0.96345 1.00000
  S4 S 0.06232 0.36714 0.03940 1.00000
  F1 F 0.49818 0.00284 0.00100 1.00000
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