KBa2SnS4Cl
Alexandria ALEXAlex-ID: agm010871270 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_11_spg14
Ba2SnS4 KCl
2024-12-23 22:48:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010871270).
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 agm010871270
data_agm010871270
_cell_length_a 8.99493
_cell_length_b 9.95575
_cell_length_c 12.48795
_cell_angle_alpha 90.42094
_cell_angle_beta 90.01541
_cell_angle_gamma 90.03718
_cell_volume 1118.28107
_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
K1 K 0.87142 0.47737 0.16215 1.00000
K2 K 0.36971 0.52208 0.33766 1.00000
K3 K 0.12858 0.52263 0.83785 1.00000
K4 K 0.63029 0.47792 0.66234 1.00000
Ba1 Ba 0.91291 0.02255 0.17696 1.00000
Ba2 Ba 0.41311 0.97721 0.32346 1.00000
Ba3 Ba 0.08709 0.97745 0.82304 1.00000
Ba4 Ba 0.58689 0.02279 0.67654 1.00000
Ba5 Ba 0.89562 0.74996 0.47700 1.00000
Ba6 Ba 0.39584 0.25027 0.02279 1.00000
Ba7 Ba 0.10438 0.25004 0.52300 1.00000
Ba8 Ba 0.60416 0.74973 0.97721 1.00000
Sn1 Sn 0.18913 0.74801 0.10325 1.00000
Sn2 Sn 0.68921 0.25247 0.39665 1.00000
Sn3 Sn 0.81087 0.25199 0.89675 1.00000
Sn4 Sn 0.31079 0.74753 0.60335 1.00000
S1 S 0.84392 0.44298 0.42690 1.00000
S2 S 0.34253 0.55686 0.07265 1.00000
S3 S 0.15608 0.55702 0.57310 1.00000
S4 S 0.65747 0.44314 0.92735 1.00000
S5 S 0.13240 0.78028 0.29003 1.00000
S6 S 0.63251 0.21956 0.20991 1.00000
S7 S 0.86760 0.21972 0.70997 1.00000
S8 S 0.36749 0.78044 0.79009 1.00000
S9 S 0.83256 0.05566 0.43929 1.00000
S10 S 0.33356 0.94437 0.06117 1.00000
S11 S 0.16744 0.94434 0.56071 1.00000
S12 S 0.66644 0.05563 0.93883 1.00000
S13 S 0.96798 0.75855 0.99634 1.00000
S14 S 0.46821 0.24270 0.50372 1.00000
S15 S 0.03202 0.24145 0.00366 1.00000
S16 S 0.53179 0.75730 0.49628 1.00000
Cl1 Cl 0.18020 0.21380 0.27469 1.00000
Cl2 Cl 0.68014 0.78586 0.22550 1.00000
Cl3 Cl 0.81980 0.78620 0.72531 1.00000
Cl4 Cl 0.31986 0.21414 0.77450 1.00000
