H3CS
Alexandria ALEXAlex-ID: agm003248201 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_630_spg14
CS14 H4C C
2022-01-01 21:01:38.238497
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003248201).
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 agm003248201
data_agm003248201
_cell_length_a 15.96052
_cell_length_b 5.31021
_cell_length_c 7.09902
_cell_angle_alpha 71.62744
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 570.99981
_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 0.29326 0.46636 0.47261 1.00000
H2 H 0.39304 0.34907 0.58173 1.00000
H3 H 0.63792 0.71506 0.64056 1.00000
H4 H 0.20674 0.46636 0.97261 1.00000
H5 H 0.11743 0.50567 0.44327 1.00000
H6 H 0.95716 0.22705 0.63956 1.00000
H7 H 0.79326 0.53364 0.02739 1.00000
H8 H 0.38257 0.50567 0.94327 1.00000
H9 H 0.10696 0.34907 0.08173 1.00000
H10 H 0.04284 0.77295 0.36044 1.00000
H11 H 0.89304 0.65094 0.91827 1.00000
H12 H 0.45716 0.77295 0.86044 1.00000
H13 H 0.60696 0.65094 0.41827 1.00000
H14 H 0.54284 0.22705 0.13956 1.00000
H15 H 0.88257 0.49433 0.55673 1.00000
H16 H 0.70674 0.53364 0.52739 1.00000
H17 H 0.64375 0.20144 0.25526 1.00000
H18 H 0.85625 0.20144 0.75526 1.00000
H19 H 0.35625 0.79856 0.74474 1.00000
H20 H 0.36208 0.28494 0.35944 1.00000
H21 H 0.61743 0.49433 0.05673 1.00000
H22 H 0.13792 0.28494 0.85944 1.00000
H23 H 0.14375 0.79856 0.24474 1.00000
H24 H 0.86208 0.71506 0.14056 1.00000
C1 C 0.64149 0.57131 0.55867 1.00000
C2 C 0.89068 0.27836 0.61444 1.00000
C3 C 0.85851 0.57131 0.05867 1.00000
C4 C 0.10932 0.72164 0.38556 1.00000
C5 C 0.35851 0.42869 0.44133 1.00000
C6 C 0.60932 0.27836 0.11444 1.00000
C7 C 0.39068 0.72164 0.88556 1.00000
C8 C 0.14149 0.42869 0.94133 1.00000
S1 S 0.91093 0.26263 0.19091 1.00000
S2 S 0.65504 0.11602 0.94839 1.00000
S3 S 0.41093 0.73737 0.30909 1.00000
S4 S 0.34496 0.88398 0.05161 1.00000
S5 S 0.15504 0.88398 0.55161 1.00000
S6 S 0.84496 0.11602 0.44839 1.00000
S7 S 0.58907 0.26263 0.69091 1.00000
S8 S 0.08907 0.73737 0.80909 1.00000
