CaC2S2(OF)2
Alexandria ALEXAlex-ID: agm005229098 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E2_10_spg2
CO2 CS14 CaF2 C
2023-04-21 04:22:37.513666
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229098).
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
@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…
# 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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