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Cd7SF12

Alexandria ALEX

Alex-ID: agm005774846 · Space group: R-3 (#148)

Basic Information

Formula
Cd7SF12
Alex-ID
agm005774846
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
364.83
ų
Cell a
8.5557
Å
Cell b
7.5744
Å
Cell c
7.5744
Å
α angle
106.70
°
β angle
112.12
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7SF12
Cd
7.00 · 35.0%
S
1.00 · 5.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-2.2644
eV/atom
Corrected total energy
-72.9263
eV
Raw total energy
-72.2629
eV

Electronic Structure

Indirect band gap
2.1791
eV
Direct band gap
2.2086
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

CdS CdF2

Computed at

2023-07-15 18:29:19.252603

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: agm005774846).

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 agm005774846
data_agm005774846
_cell_length_a     8.55570
_cell_length_b     7.57442
_cell_length_c     7.57442
_cell_angle_alpha  106.69948
_cell_angle_beta   112.11813
_cell_angle_gamma  112.11813
_cell_volume       364.83028
_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 0.14956 0.78366 0.13417 1.00000
  Cd2 Cd 0.98460 0.13417 0.35051 1.00000
  Cd3 Cd 0.63410 0.64949 0.78366 1.00000
  Cd4 Cd 0.50000 0.00000 0.00000 1.00000
  Cd5 Cd 0.36590 0.35051 0.21634 1.00000
  Cd6 Cd 0.01540 0.86583 0.64949 1.00000
  Cd7 Cd 0.85044 0.21634 0.86583 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  F1 F 0.19114 0.51306 0.12423 1.00000
  F2 F 0.93309 0.12423 0.61118 1.00000
  F3 F 0.64204 0.81313 0.09059 1.00000
  F4 F 0.44854 0.09059 0.27745 1.00000
  F5 F 0.32191 0.38882 0.51306 1.00000
  F6 F 0.17109 0.72255 0.81313 1.00000
  F7 F 0.82891 0.27745 0.18687 1.00000
  F8 F 0.67809 0.61118 0.48694 1.00000
  F9 F 0.55146 0.90941 0.72255 1.00000
  F10 F 0.35796 0.18687 0.90941 1.00000
  F11 F 0.06691 0.87577 0.38882 1.00000
  F12 F 0.80886 0.48694 0.87577 1.00000
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