Cr(S3I)2
Alexandria ALEXAlex-ID: agm002380906 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_123_spg2
S5I3 S8I CrS2
2019-07-14 17:52:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002380906).
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
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# CIF generated by HEAS from Alexandria entry agm002380906
data_agm002380906
_cell_length_a 4.35665
_cell_length_b 7.92908
_cell_length_c 8.22053
_cell_angle_alpha 62.58818
_cell_angle_beta 89.26129
_cell_angle_gamma 87.25348
_cell_volume 251.78425
_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
I1 I 0.44424 0.84850 0.86284 1.00000
I2 I 0.55576 0.15150 0.13716 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
S1 S 0.08665 0.51114 0.72663 1.00000
S2 S 0.91335 0.48886 0.27337 1.00000
S3 S 0.13023 0.71796 0.28604 1.00000
S4 S 0.10708 0.25995 0.49706 1.00000
S5 S 0.89292 0.74005 0.50294 1.00000
S6 S 0.86977 0.28204 0.71396 1.00000
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