C2S3
Alexandria ALEXAlex-ID: agm005229023 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_3298_spg14
CS14 C
2023-05-08 02:01:18.619827
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229023).
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 agm005229023
data_agm005229023
_cell_length_a 6.96177
_cell_length_b 6.49835
_cell_length_c 11.12650
_cell_angle_alpha 76.83605
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 490.13579
_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
C1 C 0.00069 0.06226 0.54227 1.00000
C2 C 0.99931 0.93774 0.45773 1.00000
C3 C 0.50069 0.93774 0.95773 1.00000
C4 C 0.49931 0.06226 0.04227 1.00000
C5 C 0.22382 0.20641 0.88935 1.00000
C6 C 0.77618 0.79359 0.11065 1.00000
C7 C 0.72382 0.79359 0.61065 1.00000
C8 C 0.27618 0.20641 0.38935 1.00000
S1 S 0.83008 0.00507 0.65852 1.00000
S2 S 0.16992 0.99493 0.34148 1.00000
S3 S 0.33008 0.99493 0.84148 1.00000
S4 S 0.66992 0.00507 0.15852 1.00000
S5 S 0.04311 0.34391 0.81544 1.00000
S6 S 0.95689 0.65609 0.18456 1.00000
S7 S 0.54311 0.65609 0.68456 1.00000
S8 S 0.45689 0.34391 0.31544 1.00000
S9 S 0.67274 0.73991 0.97786 1.00000
S10 S 0.32726 0.26009 0.02214 1.00000
S11 S 0.17274 0.26009 0.52214 1.00000
S12 S 0.82726 0.73991 0.47786 1.00000
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