K5Zr2S4BrCl8
Alexandria ALEXAlex-ID: agm010913089 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D5E8_3_spg71
KS6Br ZrS3 KCl KBr K2ZrCl6
2024-12-06 08:19:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010913089).
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 agm010913089
data_agm010913089
_cell_length_a 10.22560
_cell_length_b 10.22560
_cell_length_c 7.12708
_cell_angle_alpha 69.68236
_cell_angle_beta 110.31764
_cell_angle_gamma 122.57945
_cell_volume 576.65500
_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 0.39430 0.06092 0.16719 1.00000
K2 K 0.60570 0.93908 0.83281 1.00000
K3 K 0.06092 0.39430 0.83281 1.00000
K4 K 0.93908 0.60570 0.16719 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.39527 0.60473 0.39494 1.00000
Zr2 Zr 0.60473 0.39527 0.60506 1.00000
S1 S 0.39444 0.39502 0.74133 1.00000
S2 S 0.60498 0.60556 0.74133 1.00000
S3 S 0.39502 0.39444 0.25867 1.00000
S4 S 0.60556 0.60498 0.25867 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.28682 0.71318 0.03675 1.00000
Cl2 Cl 0.71382 0.28618 0.46501 1.00000
Cl3 Cl 0.71318 0.28682 0.96325 1.00000
Cl4 Cl 0.28618 0.71382 0.53499 1.00000
Cl5 Cl 0.62615 0.90754 0.35887 1.00000
Cl6 Cl 0.37385 0.09246 0.64113 1.00000
Cl7 Cl 0.90754 0.62615 0.64113 1.00000
Cl8 Cl 0.09246 0.37385 0.35887 1.00000
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