KRe3(S2I)2
Alexandria ALEXAlex-ID: agm040361333 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4_17_spg14
KRe3(S2I)2
2024-09-13 13:05:50.606437
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040361333).
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 agm040361333
data_agm040361333
_cell_length_a 20.51344
_cell_length_b 6.43884
_cell_length_c 9.96829
_cell_angle_alpha 72.57377
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1256.21041
_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
K1 K 0.66777 0.58126 0.49562 1.00000
K2 K 0.16777 0.41874 0.00438 1.00000
K3 K 0.83223 0.58126 0.99562 1.00000
K4 K 0.33223 0.41874 0.50438 1.00000
Re1 Re 0.49087 0.73536 0.06831 1.00000
Re2 Re 0.04582 0.64999 0.33839 1.00000
Re3 Re 0.50913 0.26464 0.93169 1.00000
Re4 Re 0.57861 0.61343 0.91523 1.00000
Re5 Re 0.92139 0.61343 0.41523 1.00000
Re6 Re 0.00913 0.73536 0.56831 1.00000
Re7 Re 0.07861 0.38657 0.58477 1.00000
Re8 Re 0.45418 0.64999 0.83839 1.00000
Re9 Re 0.42139 0.38657 0.08477 1.00000
Re10 Re 0.99087 0.26464 0.43169 1.00000
Re11 Re 0.54582 0.35001 0.16161 1.00000
Re12 Re 0.95418 0.35001 0.66161 1.00000
S1 S 0.37833 0.74894 0.99363 1.00000
S2 S 0.10472 0.31610 0.36600 1.00000
S3 S 0.62167 0.25106 0.00637 1.00000
S4 S 0.03814 0.47654 0.78945 1.00000
S5 S 0.52325 0.96006 0.82524 1.00000
S6 S 0.87833 0.25106 0.50637 1.00000
S7 S 0.53814 0.52346 0.71055 1.00000
S8 S 0.12167 0.74894 0.49363 1.00000
S9 S 0.46186 0.47654 0.28945 1.00000
S10 S 0.60472 0.68390 0.13400 1.00000
S11 S 0.96186 0.52346 0.21055 1.00000
S12 S 0.47675 0.03994 0.17476 1.00000
S13 S 0.89528 0.68390 0.63400 1.00000
S14 S 0.97675 0.96006 0.32524 1.00000
S15 S 0.02325 0.03994 0.67476 1.00000
S16 S 0.39528 0.31610 0.86600 1.00000
I1 I 0.38638 0.86904 0.59552 1.00000
I2 I 0.61362 0.13096 0.40448 1.00000
I3 I 0.88638 0.13096 0.90448 1.00000
I4 I 0.69595 0.78357 0.78615 1.00000
I5 I 0.80405 0.78357 0.28615 1.00000
I6 I 0.19595 0.21643 0.71385 1.00000
I7 I 0.30405 0.21643 0.21385 1.00000
I8 I 0.11362 0.86904 0.09552 1.00000
