Cs2BaSnS4
Alexandria ALEXAlex-ID: agm004765699 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_489_spg70
Cs2SnS3 BaS
2023-01-31 01:48:27.323745
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004765699).
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 agm004765699
data_agm004765699
_cell_length_a 7.13673
_cell_length_b 8.25817
_cell_length_c 14.54442
_cell_angle_alpha 83.91448
_cell_angle_beta 75.79792
_cell_angle_gamma 64.39902
_cell_volume 749.41373
_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
Cs1 Cs 0.19185 0.00000 0.61630 1.00000
Cs2 Cs 0.80815 0.00000 0.38370 1.00000
Cs3 Cs 0.55815 0.50000 0.88370 1.00000
Cs4 Cs 0.94185 0.50000 0.11630 1.00000
Ba1 Ba 0.75000 0.50000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.25000 0.50000 0.50000 1.00000
Sn2 Sn 0.50000 0.00000 0.00000 1.00000
S1 S 0.36436 0.79491 0.09397 1.00000
S2 S 0.25324 0.20509 0.90603 1.00000
S3 S 0.84073 0.79491 0.90603 1.00000
S4 S 0.54167 0.20509 0.09397 1.00000
S5 S 0.38564 0.70509 0.40603 1.00000
S6 S 0.49676 0.29491 0.59397 1.00000
S7 S 0.90927 0.70509 0.59397 1.00000
S8 S 0.20833 0.29491 0.40603 1.00000
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