AsC2S3NF8
Alexandria ALEXAlex-ID: agm005254683 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E8_34_spg2
SN CF4 CS14 AsF3 C
2023-05-14 04:31:55.707950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254683).
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 agm005254683
data_agm005254683
_cell_length_a 6.62604
_cell_length_b 8.03054
_cell_length_c 9.90392
_cell_angle_alpha 99.53004
_cell_angle_beta 95.19359
_cell_angle_gamma 107.04025
_cell_volume 491.47331
_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
As1 As 0.56589 0.32122 0.21883 1.00000
As2 As 0.43411 0.67878 0.78117 1.00000
C1 C 0.04962 0.10251 0.53090 1.00000
C2 C 0.95038 0.89749 0.46910 1.00000
C3 C 0.03191 0.83959 0.33549 1.00000
C4 C 0.96809 0.16041 0.66451 1.00000
S1 S 0.20395 0.71017 0.34493 1.00000
S2 S 0.79605 0.28983 0.65507 1.00000
S3 S 0.25974 0.68595 0.14534 1.00000
S4 S 0.74026 0.31405 0.85466 1.00000
S5 S 0.05239 0.82356 0.07985 1.00000
S6 S 0.94761 0.17644 0.92015 1.00000
N1 N 0.02707 0.11839 0.77787 1.00000
N2 N 0.97293 0.88161 0.22213 1.00000
F1 F 0.49886 0.12423 0.28596 1.00000
F2 F 0.50114 0.87577 0.71404 1.00000
F3 F 0.40057 0.20322 0.05985 1.00000
F4 F 0.59943 0.79678 0.94015 1.00000
F5 F 0.63720 0.51820 0.14981 1.00000
F6 F 0.36280 0.48180 0.85019 1.00000
F7 F 0.99883 0.19292 0.43479 1.00000
F8 F 0.00117 0.80708 0.56521 1.00000
F9 F 0.34824 0.37919 0.28115 1.00000
F10 F 0.65176 0.62081 0.71885 1.00000
F11 F 0.26616 0.14032 0.55496 1.00000
F12 F 0.73384 0.85968 0.44504 1.00000
F13 F 0.26466 0.56198 0.62477 1.00000
F14 F 0.73534 0.43802 0.37523 1.00000
F15 F 0.78605 0.26725 0.15061 1.00000
F16 F 0.21395 0.73275 0.84939 1.00000
