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Cd(S2F)2

Alexandria ALEX

Alex-ID: agm096524849 · Space group: P1 (#1)

Basic Information

Formula
Cd(S2F)2
Alex-ID
agm096524849
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.07
ų
Cell a
4.3704
Å
Cell b
4.6115
Å
Cell c
8.8294
Å
α angle
68.27
°
β angle
82.72
°
γ angle
79.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(S2F)2
Cd
1.00 · 14.3%
S
4.00 · 57.1%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-1.1492
eV/atom
Corrected total energy
-28.3189
eV
Raw total energy
-25.6651
eV

Electronic Structure

Indirect band gap
1.6507
eV
Direct band gap
1.7012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3877_spg2

Decomposition

SF4 CdS18 CdF2

Computed at

2025-04-10 18:09:25

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: agm096524849).

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 agm096524849
data_agm096524849
_cell_length_a     4.37040
_cell_length_b     4.61153
_cell_length_c     8.82937
_cell_angle_alpha  68.26985
_cell_angle_beta   82.72453
_cell_angle_gamma  79.22502
_cell_volume       162.06752
_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 0.51351 0.08976 0.96392 1.00000
  S1 S 0.37207 0.24058 0.23792 1.00000
  S2 S 0.36433 0.98768 0.62963 1.00000
  S3 S 0.45086 0.84947 0.42311 1.00000
  S4 S 0.64757 0.66444 0.80186 1.00000
  F1 F 0.02959 0.98574 0.99669 1.00000
  F2 F 0.12206 0.68233 0.44686 1.00000
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