H3CS
Alexandria ALEXAlex-ID: agm005228964 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_733_spg14
CS14 H4C C
2024-10-04 22:47:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228964).
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 agm005228964
data_agm005228964
_cell_length_a 6.84961
_cell_length_b 8.69020
_cell_length_c 9.38382
_cell_angle_alpha 88.32108
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 558.32774
_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 0.14671 0.88858 0.58848 1.00000
H2 H 0.72010 0.10223 0.96985 1.00000
H3 H 0.84877 0.15084 0.80646 1.00000
H4 H 0.60338 0.33740 0.61557 1.00000
H5 H 0.04824 0.72399 0.50179 1.00000
H6 H 0.27990 0.89777 0.03015 1.00000
H7 H 0.63787 0.46000 0.88193 1.00000
H8 H 0.35329 0.38858 0.58848 1.00000
H9 H 0.15123 0.84916 0.19354 1.00000
H10 H 0.85329 0.11142 0.41152 1.00000
H11 H 0.65123 0.65084 0.80646 1.00000
H12 H 0.77990 0.60223 0.96985 1.00000
H13 H 0.45176 0.22399 0.50179 1.00000
H14 H 0.22010 0.39777 0.03015 1.00000
H15 H 0.86213 0.96000 0.88193 1.00000
H16 H 0.89662 0.83740 0.61557 1.00000
H17 H 0.64671 0.61142 0.41152 1.00000
H18 H 0.36213 0.54000 0.11807 1.00000
H19 H 0.10338 0.16260 0.38443 1.00000
H20 H 0.54824 0.77601 0.49821 1.00000
H21 H 0.39662 0.66260 0.38443 1.00000
H22 H 0.34877 0.34916 0.19354 1.00000
H23 H 0.95176 0.27601 0.49821 1.00000
H24 H 0.13787 0.04000 0.11807 1.00000
C1 C 0.04379 0.79165 0.59858 1.00000
C2 C 0.73271 0.56128 0.86592 1.00000
C3 C 0.45621 0.29165 0.59858 1.00000
C4 C 0.95621 0.20835 0.40142 1.00000
C5 C 0.54379 0.70835 0.40142 1.00000
C6 C 0.23271 0.93872 0.13408 1.00000
C7 C 0.26729 0.43872 0.13408 1.00000
C8 C 0.76729 0.06128 0.86592 1.00000
S1 S 0.55881 0.99443 0.76515 1.00000
S2 S 0.37263 0.17732 0.75200 1.00000
S3 S 0.94119 0.49443 0.76515 1.00000
S4 S 0.05881 0.50557 0.23485 1.00000
S5 S 0.87263 0.32268 0.24800 1.00000
S6 S 0.62737 0.82268 0.24800 1.00000
S7 S 0.12737 0.67732 0.75200 1.00000
S8 S 0.44119 0.00557 0.23485 1.00000
