H2S4I3
Alexandria ALEXAlex-ID: agm005671230 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_933_spg15
H2S H2S5 I
2023-06-27 06:27:24.521033
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671230).
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 agm005671230
data_agm005671230
_cell_length_a 18.73648
_cell_length_b 6.55112
_cell_length_c 6.55113
_cell_angle_alpha 97.99849
_cell_angle_beta 67.08528
_cell_angle_gamma 67.08597
_cell_volume 640.90484
_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 0.57974 0.11498 0.55565 1.00000
H2 H 0.92026 0.44435 0.88502 1.00000
H3 H 0.42026 0.88502 0.44435 1.00000
H4 H 0.07974 0.55565 0.11498 1.00000
S1 S 0.49976 0.81856 0.25256 1.00000
S2 S 0.00024 0.74744 0.18144 1.00000
S3 S 0.50024 0.18144 0.74744 1.00000
S4 S 0.99976 0.25256 0.81856 1.00000
S5 S 0.03291 0.10420 0.48027 1.00000
S6 S 0.46709 0.51973 0.89580 1.00000
S7 S 0.96709 0.89580 0.51973 1.00000
S8 S 0.53291 0.48027 0.10420 1.00000
I1 I 0.72842 0.15506 0.23774 1.00000
I2 I 0.77158 0.76226 0.84494 1.00000
I3 I 0.27158 0.84494 0.76226 1.00000
I4 I 0.22842 0.23774 0.15506 1.00000
I5 I 0.25000 0.47774 0.52226 1.00000
I6 I 0.75000 0.52226 0.47774 1.00000
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