NaNb2S4Cl10O
Alexandria ALEXAlex-ID: agm010218974 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E10_68_spg1
NaNbCl6 NbCl3O S8O NbCl5
2025-02-01 17:17:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010218974).
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
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# CIF generated by HEAS from Alexandria entry agm010218974
data_agm010218974
_cell_length_a 7.27657
_cell_length_b 8.78031
_cell_length_c 10.49278
_cell_angle_alpha 78.09611
_cell_angle_beta 72.97429
_cell_angle_gamma 60.43588
_cell_volume 556.01056
_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 0.09993 0.52271 0.41934 1.00000
Nb1 Nb 0.41379 0.40418 0.67121 1.00000
Nb2 Nb 0.60126 0.57299 0.31157 1.00000
S1 S 0.85981 0.96421 0.92235 1.00000
S2 S 0.13815 0.01524 0.04542 1.00000
S3 S 0.01552 0.11986 0.87410 1.00000
S4 S 0.98013 0.86105 0.09451 1.00000
Cl1 Cl 0.29567 0.28772 0.89047 1.00000
Cl2 Cl 0.48713 0.58452 0.76152 1.00000
Cl3 Cl 0.77944 0.17006 0.65860 1.00000
Cl4 Cl 0.05090 0.62878 0.67097 1.00000
Cl5 Cl 0.66711 0.76697 0.40125 1.00000
Cl6 Cl 0.34263 0.21884 0.57161 1.00000
Cl7 Cl 0.96624 0.34931 0.29758 1.00000
Cl8 Cl 0.22527 0.80320 0.31989 1.00000
Cl9 Cl 0.52140 0.39497 0.21585 1.00000
Cl10 Cl 0.70527 0.69619 0.08641 1.00000
O1 O 0.50749 0.48922 0.48735 1.00000
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