KNbS3
Alexandria ALEXAlex-ID: agm071012944 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4797_spg198
K3Nb2S11 Nb25S48 K3NbS4
2024-08-07 07:41:44.363825
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071012944).
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 agm071012944
data_agm071012944
_cell_length_a 11.04001
_cell_length_b 11.04001
_cell_length_c 11.04001
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1345.57482
_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 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Nb1 Nb 0.62500 0.62500 0.62500 1.00000
Nb2 Nb 0.87500 0.37500 0.12500 1.00000
Nb3 Nb 0.37500 0.12500 0.87500 1.00000
Nb4 Nb 0.12500 0.87500 0.37500 1.00000
S1 S 0.12500 0.73219 0.51781 1.00000
S2 S 0.37500 0.26781 0.01781 1.00000
S3 S 0.87500 0.23219 0.98219 1.00000
S4 S 0.62500 0.76781 0.48219 1.00000
S5 S 0.51781 0.12500 0.73219 1.00000
S6 S 0.01781 0.37500 0.26781 1.00000
S7 S 0.98219 0.87500 0.23219 1.00000
S8 S 0.48219 0.62500 0.76781 1.00000
S9 S 0.73219 0.51781 0.12500 1.00000
S10 S 0.26781 0.01781 0.37500 1.00000
S11 S 0.23219 0.98219 0.87500 1.00000
S12 S 0.76781 0.48219 0.62500 1.00000
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