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Cd(S3F)2

Alexandria ALEX

Alex-ID: agm005672756 · Space group: C2/m (#12)

Basic Information

Formula
Cd(S3F)2
Alex-ID
agm005672756
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.00
ų
Cell a
3.7397
Å
Cell b
7.2569
Å
Cell c
7.2558
Å
α angle
101.23
°
β angle
88.67
°
γ angle
88.58
°

Composition

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

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-1.1053
eV/atom
Corrected total energy
-38.4767
eV
Raw total energy
-34.4959
eV

Electronic Structure

Indirect band gap
1.2514
eV
Direct band gap
1.9133
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_73_spg2

Decomposition

SF4 CdS18 CdF2

Computed at

2023-07-07 02:23:42.653206

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: agm005672756).

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 agm005672756
data_agm005672756
_cell_length_a     3.73972
_cell_length_b     7.25692
_cell_length_c     7.25577
_cell_angle_alpha  101.23178
_cell_angle_beta   88.66519
_cell_angle_gamma  88.57570
_cell_volume       193.00270
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.89385 0.54564 0.25174 1.00000
  S2 S 0.10615 0.45436 0.74826 1.00000
  S3 S 0.85141 0.69989 0.70016 1.00000
  S4 S 0.89471 0.25171 0.54526 1.00000
  S5 S 0.10529 0.74829 0.45474 1.00000
  S6 S 0.14859 0.30011 0.29984 1.00000
  F1 F 0.50034 0.88088 0.11952 1.00000
  F2 F 0.49966 0.11912 0.88048 1.00000
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