BaNa2SnS4
Alexandria ALEXAlex-ID: agm004774009 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_433_spg74
BaNa2SnS4
2023-01-26 09:54:13.573137
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004774009).
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 agm004774009
data_agm004774009
_cell_length_a 8.41813
_cell_length_b 8.41813
_cell_length_c 8.46053
_cell_angle_alpha 120.18073
_cell_angle_beta 120.18075
_cell_angle_gamma 92.09758
_cell_volume 413.07798
_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 0.00000 0.50000 0.00001 1.00000
Ba2 Ba 1.00000 0.50000 0.49999 1.00000
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.50000 0.00000 0.50000 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.50000 0.50000 1.00000 1.00000
Sn1 Sn 0.50000 0.50000 0.50000 1.00000
Sn2 Sn 0.99999 0.00000 1.00000 1.00000
S1 S 0.22687 0.81043 0.01869 1.00000
S2 S 0.68957 0.27313 0.48131 1.00000
S3 S 0.31043 0.72686 0.51869 1.00000
S4 S 0.77315 0.18957 0.98131 1.00000
S5 S 0.74448 0.75617 0.97522 1.00000
S6 S 0.74383 0.75552 0.52478 1.00000
S7 S 0.25617 0.24449 0.47522 1.00000
S8 S 0.25551 0.24383 0.02478 1.00000
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