H4C2SN4
Alexandria ALEXAlex-ID: agm003249367 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D4_2_spg14
H8S5N2 H9C6N11 CS14 SN
2021-12-20 20:56:22.983811
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249367).
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 agm003249367
data_agm003249367
_cell_length_a 10.77494
_cell_length_b 4.39926
_cell_length_c 11.31038
_cell_angle_alpha 71.86647
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 509.50371
_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
H1 H 0.09155 0.88828 0.94415 1.00000
H2 H 0.90845 0.11172 0.05585 1.00000
H3 H 0.59155 0.11172 0.55585 1.00000
H4 H 0.40845 0.88828 0.44415 1.00000
H5 H 0.76395 0.79252 0.51819 1.00000
H6 H 0.23605 0.20748 0.48181 1.00000
H7 H 0.26395 0.20748 0.98181 1.00000
H8 H 0.73605 0.79252 0.01819 1.00000
H9 H 0.13934 0.90119 0.79550 1.00000
H10 H 0.86066 0.09881 0.20450 1.00000
H11 H 0.63934 0.09881 0.70450 1.00000
H12 H 0.36066 0.90119 0.29550 1.00000
H13 H 0.10012 0.32752 0.54345 1.00000
H14 H 0.89988 0.67248 0.45655 1.00000
H15 H 0.60012 0.67248 0.95655 1.00000
H16 H 0.39988 0.32752 0.04345 1.00000
C1 C 0.49074 0.81688 0.69946 1.00000
C2 C 0.50926 0.18312 0.30054 1.00000
C3 C 0.99074 0.18312 0.80054 1.00000
C4 C 0.00926 0.81688 0.19946 1.00000
C5 C 0.37807 0.50870 0.85343 1.00000
C6 C 0.62193 0.49130 0.14657 1.00000
C7 C 0.87807 0.49130 0.64657 1.00000
C8 C 0.12193 0.50870 0.35343 1.00000
S1 S 0.29554 0.52491 0.71791 1.00000
S2 S 0.70446 0.47509 0.28209 1.00000
S3 S 0.79554 0.47509 0.78209 1.00000
S4 S 0.20446 0.52491 0.21791 1.00000
N1 N 0.48180 0.68063 0.82632 1.00000
N2 N 0.51820 0.31937 0.17368 1.00000
N3 N 0.98180 0.31937 0.67368 1.00000
N4 N 0.01820 0.68063 0.32632 1.00000
N5 N 0.40102 0.76703 0.62662 1.00000
N6 N 0.59898 0.23297 0.37338 1.00000
N7 N 0.90102 0.23297 0.87338 1.00000
N8 N 0.09898 0.76703 0.12662 1.00000
N9 N 0.84087 0.65260 0.53103 1.00000
N10 N 0.15913 0.34740 0.46897 1.00000
N11 N 0.34087 0.34740 0.96897 1.00000
N12 N 0.65913 0.65260 0.03103 1.00000
N13 N 0.09441 0.01099 0.85021 1.00000
N14 N 0.90559 0.98901 0.14979 1.00000
N15 N 0.59441 0.98901 0.64979 1.00000
N16 N 0.40559 0.01099 0.35021 1.00000
