K2ZrSbS5
Alexandria ALEXAlex-ID: agm005159545 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
K2ZrS3 ZrS3 KSbS2
2023-01-19 13:53:08.623276
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159545).
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 agm005159545
data_agm005159545
_cell_length_a 4.14880
_cell_length_b 9.30274
_cell_length_c 13.77777
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.88458
_cell_volume 518.36673
_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 0.86368 0.72737 0.81716 1.00000
K2 K 0.11234 0.22469 0.66909 1.00000
K3 K 0.13632 0.27263 0.31716 1.00000
K4 K 0.88766 0.77531 0.16909 1.00000
Zr1 Zr 0.78283 0.56567 0.53571 1.00000
Zr2 Zr 0.21717 0.43433 0.03571 1.00000
Sb1 Sb 0.55592 0.11184 0.93563 1.00000
Sb2 Sb 0.44408 0.88816 0.43563 1.00000
S1 S 0.34342 0.68684 0.99889 1.00000
S2 S 0.68883 0.37766 0.90104 1.00000
S3 S 0.50082 0.00163 0.78121 1.00000
S4 S 0.29191 0.58381 0.64673 1.00000
S5 S 0.94397 0.88795 0.53853 1.00000
S6 S 0.65658 0.31316 0.49889 1.00000
S7 S 0.31117 0.62234 0.40104 1.00000
S8 S 0.49918 0.99837 0.28121 1.00000
S9 S 0.70809 0.41619 0.14673 1.00000
S10 S 0.05603 0.11205 0.03853 1.00000
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