K3Nb2SbS11
Alexandria ALEXAlex-ID: agm019953545 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D11_4_spg9
NbS2 KSbS2 NbS3 K3Nb2S11
2025-02-28 21:50:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019953545).
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 agm019953545
data_agm019953545
_cell_length_a 9.84648
_cell_length_b 9.85239
_cell_length_c 9.76012
_cell_angle_alpha 83.06486
_cell_angle_beta 83.08922
_cell_angle_gamma 82.21316
_cell_volume 926.03086
_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 0.34879 0.16135 0.65292 1.00000
K2 K 0.15975 0.34857 0.15405 1.00000
K3 K 0.96369 0.82638 0.38982 1.00000
K4 K 0.82646 0.96332 0.88930 1.00000
K5 K 0.59123 0.71387 0.53197 1.00000
K6 K 0.71403 0.59155 0.03222 1.00000
Nb1 Nb 0.46214 0.91983 0.17138 1.00000
Nb2 Nb 0.20835 0.79508 0.99267 1.00000
Nb3 Nb 0.91958 0.46192 0.67176 1.00000
Nb4 Nb 0.79521 0.20837 0.49245 1.00000
Sb1 Sb 0.58124 0.27991 0.21439 1.00000
Sb2 Sb 0.27965 0.58054 0.71536 1.00000
S1 S 0.41928 0.11871 0.31841 1.00000
S2 S 0.13016 0.04284 0.94014 1.00000
S3 S 0.38856 0.59382 0.92952 1.00000
S4 S 0.89175 0.47662 0.42024 1.00000
S5 S 0.81562 0.17324 0.23844 1.00000
S6 S 0.48546 0.09203 0.96631 1.00000
S7 S 0.59426 0.38878 0.42859 1.00000
S8 S 0.17314 0.81490 0.73868 1.00000
S9 S 0.67843 0.84092 0.21964 1.00000
S10 S 0.02387 0.68931 0.07852 1.00000
S11 S 0.68912 0.02408 0.57794 1.00000
S12 S 0.09257 0.48515 0.46727 1.00000
S13 S 0.69442 0.35857 0.70122 1.00000
S14 S 0.47680 0.89114 0.92006 1.00000
S15 S 0.17899 0.98617 0.14060 1.00000
S16 S 0.98594 0.17889 0.64107 1.00000
S17 S 0.84044 0.67817 0.71956 1.00000
S18 S 0.81109 0.31434 0.86921 1.00000
S19 S 0.31445 0.81190 0.36921 1.00000
S20 S 0.04316 0.12993 0.44077 1.00000
S21 S 0.35862 0.69487 0.20162 1.00000
S22 S 0.11796 0.41911 0.81958 1.00000
