Cr(S2I)4
Alexandria ALEXAlex-ID: agm097601276 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1435_spg1
S5I3 CrS2 I
2025-06-22 17:32:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097601276).
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 agm097601276
data_agm097601276
_cell_length_a 6.86580
_cell_length_b 8.81835
_cell_length_c 10.53591
_cell_angle_alpha 55.66061
_cell_angle_beta 99.57903
_cell_angle_gamma 89.51178
_cell_volume 515.25093
_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
Cr1 Cr 0.59399 0.98606 0.98725 1.00000
S1 S 0.57642 0.16716 0.08079 1.00000
S2 S 0.60745 0.68195 0.08071 1.00000
S3 S 0.51966 0.81422 0.73489 1.00000
S4 S 0.45012 0.28717 0.54359 1.00000
S5 S 0.65054 0.73635 0.24247 1.00000
S6 S 0.17674 0.38398 0.41824 1.00000
S7 S 0.49119 0.29351 0.85102 1.00000
S8 S 0.42752 0.00640 0.75775 1.00000
I1 I 0.94596 0.02558 0.91142 1.00000
I2 I 0.10632 0.29461 0.23052 1.00000
I3 I 0.96045 0.47332 0.68566 1.00000
I4 I 0.99365 0.84970 0.47568 1.00000
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