Cr(InS2)2
Alexandria ALEXAlex-ID: agm005282012 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
InS In2S3 Cr2S3
2023-05-06 20:56:32.752129
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282012).
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 agm005282012
data_agm005282012
_cell_length_a 7.57560
_cell_length_b 7.57560
_cell_length_c 7.57560
_cell_angle_alpha 120.88606
_cell_angle_beta 117.90790
_cell_angle_gamma 91.06666
_cell_volume 309.91068
_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 0.00000 0.00000 0.50000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
In1 In 0.61181 0.86181 0.75000 1.00000
In2 In 0.38819 0.13819 0.25000 1.00000
In3 In 0.50000 0.50000 0.00000 1.00000
In4 In 0.00000 0.50000 0.50000 1.00000
S1 S 0.23098 0.24318 0.51220 1.00000
S2 S 0.23098 0.71878 0.98780 1.00000
S3 S 0.20960 0.25378 0.95582 1.00000
S4 S 0.79796 0.25378 0.54418 1.00000
S5 S 0.20204 0.74622 0.45582 1.00000
S6 S 0.79040 0.74622 0.04418 1.00000
S7 S 0.76902 0.28122 0.01220 1.00000
S8 S 0.76902 0.75682 0.48780 1.00000
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