CsBa2SnSe4Cl
Alexandria ALEXAlex-ID: agm010876239 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_11_spg14
Ba2SnSe4 Cs2SnSe3 BaCl2 BaSe
2024-12-08 07:44:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010876239).
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 agm010876239
data_agm010876239
_cell_length_a 10.50484
_cell_length_b 9.37164
_cell_length_c 13.16612
_cell_angle_alpha 90.00000
_cell_angle_beta 91.36498
_cell_angle_gamma 90.00000
_cell_volume 1295.80458
_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 0.02356 0.91550 0.32647 1.00000
Cs2 Cs 0.97644 0.41550 0.17353 1.00000
Cs3 Cs 0.97644 0.08450 0.67353 1.00000
Cs4 Cs 0.02356 0.58450 0.82647 1.00000
Ba1 Ba 0.48393 0.90396 0.31746 1.00000
Ba2 Ba 0.51607 0.40396 0.18254 1.00000
Ba3 Ba 0.51607 0.09604 0.68254 1.00000
Ba4 Ba 0.48393 0.59604 0.81746 1.00000
Ba5 Ba 0.75214 0.89776 0.01248 1.00000
Ba6 Ba 0.24786 0.39776 0.48752 1.00000
Ba7 Ba 0.24786 0.10224 0.98752 1.00000
Ba8 Ba 0.75214 0.60224 0.51248 1.00000
Sn1 Sn 0.74096 0.18448 0.40256 1.00000
Sn2 Sn 0.25904 0.68448 0.09744 1.00000
Sn3 Sn 0.25904 0.81552 0.59744 1.00000
Sn4 Sn 0.74096 0.31552 0.90256 1.00000
Se1 Se 0.05968 0.82923 0.05600 1.00000
Se2 Se 0.94032 0.32923 0.44400 1.00000
Se3 Se 0.94032 0.17077 0.94400 1.00000
Se4 Se 0.05968 0.67077 0.55600 1.00000
Se5 Se 0.71558 0.12634 0.21341 1.00000
Se6 Se 0.28442 0.62634 0.28659 1.00000
Se7 Se 0.28442 0.87366 0.78659 1.00000
Se8 Se 0.71558 0.37366 0.71341 1.00000
Se9 Se 0.44722 0.84521 0.05831 1.00000
Se10 Se 0.55278 0.34521 0.44169 1.00000
Se11 Se 0.55278 0.15479 0.94169 1.00000
Se12 Se 0.44722 0.65479 0.55831 1.00000
Se13 Se 0.71347 0.95889 0.50706 1.00000
Se14 Se 0.28653 0.45889 0.99294 1.00000
Se15 Se 0.28653 0.04111 0.49294 1.00000
Se16 Se 0.71347 0.54111 0.00706 1.00000
Cl1 Cl 0.29851 0.16584 0.21922 1.00000
Cl2 Cl 0.70149 0.66584 0.28078 1.00000
Cl3 Cl 0.70149 0.83416 0.78078 1.00000
Cl4 Cl 0.29851 0.33416 0.71922 1.00000
