K2NbAgS2
Alexandria ALEXAlex-ID: agm005228732 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_969_spg70
Nb14S5 K2S K2(NbS2)3 Ag
2024-10-08 20:53:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228732).
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 agm005228732
data_agm005228732
_cell_length_a 9.42040
_cell_length_b 6.03809
_cell_length_c 22.46983
_cell_angle_alpha 80.58854
_cell_angle_beta 77.89972
_cell_angle_gamma 38.73200
_cell_volume 781.91979
_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 0.88145 0.03442 0.60570 1.00000
K2 K 0.51285 0.96558 0.60570 1.00000
K3 K 0.08413 0.03442 0.39430 1.00000
K4 K 0.86855 0.46558 0.89430 1.00000
K5 K 0.52157 0.96558 0.39430 1.00000
K6 K 0.23715 0.53442 0.89430 1.00000
K7 K 0.66587 0.46558 0.10570 1.00000
K8 K 0.22843 0.53442 0.10570 1.00000
Nb1 Nb 0.87500 0.25000 0.25000 1.00000
Nb2 Nb 0.87500 0.75000 0.25000 1.00000
Nb3 Nb 0.87500 0.25000 0.75000 1.00000
Nb4 Nb 0.37500 0.75000 0.75000 1.00000
Ag1 Ag 0.37500 0.25000 0.25000 1.00000
Ag2 Ag 0.37500 0.75000 0.25000 1.00000
Ag3 Ag 0.37500 0.25000 0.75000 1.00000
Ag4 Ag 0.87500 0.75000 0.75000 1.00000
S1 S 0.15207 0.13588 0.17155 1.00000
S2 S 0.67638 0.86412 0.17155 1.00000
S3 S 0.71205 0.13588 0.82845 1.00000
S4 S 0.59793 0.36412 0.32845 1.00000
S5 S 0.45950 0.86412 0.82845 1.00000
S6 S 0.07362 0.63588 0.32845 1.00000
S7 S 0.03795 0.36412 0.67155 1.00000
S8 S 0.29050 0.63588 0.67155 1.00000
