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CaC2S2(OF)2

Alexandria ALEX

Alex-ID: agm005229098 · Space group: C2/m (#12)

Basic Information

Formula
CaC2S2(OF)2
Alex-ID
agm005229098
Elements
5
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.25
ų
Cell a
3.8451
Å
Cell b
5.5962
Å
Cell c
8.5950
Å
α angle
96.26
°
β angle
102.98
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaC2S2(OF)2
Ca
1.00 · 11.1%
C
2.00 · 22.2%
S
2.00 · 22.2%
O
2.00 · 22.2%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
1.0098
eV/atom
Formation energy
-1.1271
eV/atom
Corrected total energy
-51.6063
eV
Raw total energy
-48.8748
eV

Electronic Structure

Indirect band gap
1.6574
eV
Direct band gap
2.1367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E2_10_spg2

Decomposition

CO2 CS14 CaF2 C

Computed at

2023-04-21 04:22:37.513666

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: agm005229098).

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 agm005229098
data_agm005229098
_cell_length_a     3.84508
_cell_length_b     5.59622
_cell_length_c     8.59503
_cell_angle_alpha  96.25897
_cell_angle_beta   102.98462
_cell_angle_gamma  109.65040
_cell_volume       166.25389
_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 0.56683 0.91230 0.21646 1.00000
  C2 C 0.43317 0.08770 0.78354 1.00000
  S1 S 0.45954 0.63597 0.28356 1.00000
  S2 S 0.54046 0.36403 0.71644 1.00000
  O1 O 0.27319 0.41103 0.13802 1.00000
  O2 O 0.72681 0.58897 0.86198 1.00000
  F1 F 0.73685 0.11385 0.35327 1.00000
  F2 F 0.26315 0.88615 0.64673 1.00000
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