Rb3CrS3
Alexandria ALEXAlex-ID: agm045306385 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_72_spg2
Rb4CrS4 Cr
2024-11-01 08:24:24.945493
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045306385).
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 agm045306385
data_agm045306385
_cell_length_a 7.94288
_cell_length_b 7.94288
_cell_length_c 7.96874
_cell_angle_alpha 82.63686
_cell_angle_beta 82.63686
_cell_angle_gamma 112.86295
_cell_volume 450.63131
_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
Rb1 Rb 0.61438 0.61438 0.64582 1.00000
Rb2 Rb 0.81879 0.18121 0.50000 1.00000
Rb3 Rb 0.18121 0.81879 0.50000 1.00000
Rb4 Rb 0.73900 0.26100 0.00000 1.00000
Rb5 Rb 0.26100 0.73900 0.00000 1.00000
Rb6 Rb 0.38562 0.38562 0.35418 1.00000
Cr1 Cr 0.84590 0.84590 0.13929 1.00000
Cr2 Cr 0.15410 0.15410 0.86071 1.00000
S1 S 0.89562 0.89562 0.84199 1.00000
S2 S 0.57736 0.84925 0.27200 1.00000
S3 S 0.84925 0.57736 0.27200 1.00000
S4 S 0.42264 0.15075 0.72800 1.00000
S5 S 0.15075 0.42264 0.72800 1.00000
S6 S 0.10438 0.10438 0.15801 1.00000
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