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CaC2S2(OF)6

Alexandria ALEX

Alex-ID: agm005287024 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaC2S2(OF)6
Alex-ID
agm005287024
Elements
5
Sites
17
Space group
R-3 (#148)
Crystal system
trigonal
Volume
292.51
ų
Cell a
10.9937
Å
Cell b
10.9937
Å
Cell c
10.9937
Å
α angle
29.91
°
β angle
29.91
°
γ angle
29.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaC2S2(OF)6
Ca
1.00 · 5.9%
C
2.00 · 11.8%
S
2.00 · 11.8%
O
6.00 · 35.3%
F
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-2.2012
eV/atom
Corrected total energy
-104.3978
eV
Raw total energy
-98.8571
eV

Electronic Structure

Indirect band gap
6.1951
eV
Direct band gap
6.1953
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6E6_3_spg148

Decomposition

SOF2 CO2 CaF2

Computed at

2023-05-07 12:32:20.838356

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: agm005287024).

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 agm005287024
data_agm005287024
_cell_length_a     10.99372
_cell_length_b     10.99372
_cell_length_c     10.99372
_cell_angle_alpha  29.90515
_cell_angle_beta   29.90515
_cell_angle_gamma  29.90515
_cell_volume       292.51244
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  C1 C 0.21966 0.21966 0.21966 1.00000
  C2 C 0.78034 0.78034 0.78034 1.00000
  S1 S 0.27898 0.27898 0.27898 1.00000
  S2 S 0.72102 0.72102 0.72102 1.00000
  O1 O 0.42675 0.89837 0.80391 1.00000
  O2 O 0.80391 0.42675 0.89837 1.00000
  O3 O 0.89837 0.80391 0.42675 1.00000
  O4 O 0.10163 0.19609 0.57325 1.00000
  O5 O 0.19609 0.57325 0.10163 1.00000
  O6 O 0.57325 0.10163 0.19609 1.00000
  F1 F 0.38007 0.28287 0.95270 1.00000
  F2 F 0.28287 0.95270 0.38007 1.00000
  F3 F 0.95270 0.38007 0.28287 1.00000
  F4 F 0.04730 0.61993 0.71713 1.00000
  F5 F 0.71713 0.04730 0.61993 1.00000
  F6 F 0.61993 0.71713 0.04730 1.00000
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