NaNbS6
Alexandria ALEXAlex-ID: agm005247283 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_524_spg15
NaNbS6
2022-12-13 09:14:29.461526
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247283).
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 agm005247283
data_agm005247283
_cell_length_a 11.86885
_cell_length_b 10.92425
_cell_length_c 10.92425
_cell_angle_alpha 141.69544
_cell_angle_beta 95.29945
_cell_angle_gamma 95.29945
_cell_volume 842.44670
_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
Na1 Na 0.35488 0.50210 0.99699 1.00000
Na2 Na 0.14512 0.00301 0.49790 1.00000
Na3 Na 0.64512 0.49790 0.00301 1.00000
Na4 Na 0.85488 0.99699 0.50210 1.00000
Nb1 Nb 0.05375 0.20737 0.08070 1.00000
Nb2 Nb 0.44625 0.91930 0.79263 1.00000
Nb3 Nb 0.94625 0.79263 0.91930 1.00000
Nb4 Nb 0.55375 0.08070 0.20737 1.00000
S1 S 0.09671 0.89171 0.85699 1.00000
S2 S 0.40329 0.14301 0.10829 1.00000
S3 S 0.90329 0.10829 0.14301 1.00000
S4 S 0.59671 0.85699 0.89171 1.00000
S5 S 0.21583 0.25795 0.97627 1.00000
S6 S 0.28417 0.02373 0.74205 1.00000
S7 S 0.78417 0.74205 0.02373 1.00000
S8 S 0.71583 0.97627 0.25795 1.00000
S9 S 0.89828 0.21617 0.92356 1.00000
S10 S 0.60172 0.07644 0.78383 1.00000
S11 S 0.10172 0.78383 0.07644 1.00000
S12 S 0.39828 0.92356 0.21617 1.00000
S13 S 0.03111 0.48847 0.13877 1.00000
S14 S 0.46889 0.86123 0.51153 1.00000
S15 S 0.96889 0.51153 0.86123 1.00000
S16 S 0.53111 0.13877 0.48847 1.00000
S17 S 0.02492 0.28665 0.60909 1.00000
S18 S 0.47508 0.39091 0.71335 1.00000
S19 S 0.97508 0.71335 0.39091 1.00000
S20 S 0.52492 0.60909 0.28665 1.00000
S21 S 0.84007 0.52748 0.56138 1.00000
S22 S 0.65993 0.43862 0.47252 1.00000
S23 S 0.15993 0.47252 0.43862 1.00000
S24 S 0.34007 0.56138 0.52748 1.00000
