Zn6S5Cl2
Alexandria ALEXAlex-ID: agm005287080 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C6_149_spg5
ZnS ZnCl2
2023-05-10 23:37:47.145018
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287080).
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 agm005287080
data_agm005287080
_cell_length_a 10.67441
_cell_length_b 10.67441
_cell_length_c 8.00654
_cell_angle_alpha 85.92833
_cell_angle_beta 85.92833
_cell_angle_gamma 44.12534
_cell_volume 633.29630
_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
Zn1 Zn 0.25904 0.74199 0.81827 1.00000
Zn2 Zn 0.81981 0.27848 0.64323 1.00000
Zn3 Zn 0.25801 0.74096 0.18173 1.00000
Zn4 Zn 0.72152 0.18019 0.35677 1.00000
Zn5 Zn 0.52027 0.80709 0.01041 1.00000
Zn6 Zn 0.68757 0.66175 0.65957 1.00000
Zn7 Zn 0.33825 0.31243 0.34043 1.00000
Zn8 Zn 0.19291 0.47973 0.98959 1.00000
Zn9 Zn 0.19458 0.17922 0.73560 1.00000
Zn10 Zn 0.24282 0.11864 0.23711 1.00000
Zn11 Zn 0.88136 0.75718 0.76289 1.00000
Zn12 Zn 0.82078 0.80542 0.26440 1.00000
S1 S 0.79462 0.71380 0.01842 1.00000
S2 S 0.70827 0.84463 0.54174 1.00000
S3 S 0.15537 0.29173 0.45826 1.00000
S4 S 0.28620 0.20538 0.98158 1.00000
S5 S 0.38459 0.85520 0.75700 1.00000
S6 S 0.87521 0.38777 0.80193 1.00000
S7 S 0.39308 0.82400 0.26350 1.00000
S8 S 0.17600 0.60692 0.73650 1.00000
S9 S 0.61223 0.12479 0.19807 1.00000
S10 S 0.14480 0.61541 0.24300 1.00000
Cl1 Cl 0.98019 0.01981 0.50000 1.00000
Cl2 Cl 0.01913 0.98087 0.00000 1.00000
Cl3 Cl 0.49799 0.50201 0.00000 1.00000
Cl4 Cl 0.55997 0.44003 0.50000 1.00000
