K3Zr3CrS8
Alexandria ALEXAlex-ID: agm004696751 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_25_spg166
K3Cr11S18 K2ZrS3 K(ZrS2)2 Cr
2023-02-20 03:35:59.297614
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004696751).
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 agm004696751
data_agm004696751
_cell_length_a 7.38445
_cell_length_b 7.38759
_cell_length_c 8.69358
_cell_angle_alpha 115.12304
_cell_angle_beta 89.99254
_cell_angle_gamma 120.02305
_cell_volume 357.88919
_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 0.00000 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.00000 1.00000
K3 K 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.50000 0.00000 0.50000 1.00000
Zr2 Zr 0.50000 0.50000 0.50000 1.00000
Zr3 Zr 0.00000 0.50000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
S1 S 0.26637 0.53251 0.29914 1.00000
S2 S 0.73363 0.46749 0.70086 1.00000
S3 S 0.77670 0.55343 0.31139 1.00000
S4 S 0.22330 0.44657 0.68861 1.00000
S5 S 0.77669 0.03420 0.31102 1.00000
S6 S 0.22331 0.96580 0.68898 1.00000
S7 S 0.25750 0.03432 0.31128 1.00000
S8 S 0.74250 0.96568 0.68872 1.00000
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