BaNa2S9
Alexandria ALEXAlex-ID: agm101313596 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_599_spg1
BaS5 Na2S5 BaS3
2025-05-20 07:55:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101313596).
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 agm101313596
data_agm101313596
_cell_length_a 4.36348
_cell_length_b 10.65281
_cell_length_c 8.06523
_cell_angle_alpha 121.44648
_cell_angle_beta 87.11044
_cell_angle_gamma 92.58413
_cell_volume 319.35198
_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
Ba1 Ba 0.04010 0.08761 0.08329 1.00000
Na1 Na 0.02869 0.31318 0.70019 1.00000
Na2 Na 0.04847 0.52847 0.27337 1.00000
S1 S 0.51802 0.08543 0.76206 1.00000
S2 S 0.55362 0.47768 0.99499 1.00000
S3 S 0.15722 0.77632 0.65818 1.00000
S4 S 0.47225 0.60470 0.88003 1.00000
S5 S 0.48550 0.82863 0.10437 1.00000
S6 S 0.45375 0.87061 0.55401 1.00000
S7 S 0.54340 0.33909 0.26155 1.00000
S8 S 0.16759 0.86314 0.31577 1.00000
S9 S 0.53139 0.22512 0.41219 1.00000
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