Zr(SCl2)6
Alexandria ALEXAlex-ID: agm006111425 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_315_spg148
SCl4 SCl ZrCl4
2023-08-30 04:26:59.317881
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111425).
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 agm006111425
data_agm006111425
_cell_length_a 13.19474
_cell_length_b 13.19479
_cell_length_c 13.19469
_cell_angle_alpha 33.29962
_cell_angle_beta 33.29973
_cell_angle_gamma 33.29953
_cell_volume 616.50202
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
S1 S 0.11195 0.21761 0.43610 1.00000
S2 S 0.78239 0.56390 0.88806 1.00000
S3 S 0.56390 0.88806 0.78239 1.00000
S4 S 0.88805 0.78239 0.56390 1.00000
S5 S 0.21761 0.43610 0.11194 1.00000
S6 S 0.43610 0.11194 0.21761 1.00000
Cl1 Cl 0.52875 0.12090 0.72428 1.00000
Cl2 Cl 0.12089 0.72427 0.52876 1.00000
Cl3 Cl 0.72428 0.52876 0.12089 1.00000
Cl4 Cl 0.47125 0.87910 0.27572 1.00000
Cl5 Cl 0.87911 0.27573 0.47124 1.00000
Cl6 Cl 0.27572 0.47124 0.87911 1.00000
Cl7 Cl 0.26709 0.86557 0.75243 1.00000
Cl8 Cl 0.24757 0.73291 0.13443 1.00000
Cl9 Cl 0.13443 0.24757 0.73291 1.00000
Cl10 Cl 0.73291 0.13443 0.24757 1.00000
Cl11 Cl 0.75243 0.26709 0.86557 1.00000
Cl12 Cl 0.86557 0.75243 0.26709 1.00000
Get direct link