K5ZrS5
Alexandria ALEXAlex-ID: agm003673477 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_0_spg12
K4ZrS4 KS
2022-04-09 18:01:31.189548
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673477).
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 agm003673477
data_agm003673477
_cell_length_a 5.90303
_cell_length_b 7.80227
_cell_length_c 8.54980
_cell_angle_alpha 107.38878
_cell_angle_beta 90.00000
_cell_angle_gamma 112.22774
_cell_volume 344.99651
_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 0.69541 0.39083 0.31053 1.00000
K2 K 0.67571 0.35143 0.85336 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.32429 0.64857 0.14664 1.00000
K5 K 0.30459 0.60917 0.68947 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
S1 S 0.87178 0.74355 0.14544 1.00000
S2 S 0.86337 0.72674 0.71684 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.13663 0.27326 0.28316 1.00000
S5 S 0.12822 0.25645 0.85456 1.00000
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