ZnSn2Se3
Alexandria ALEXAlex-ID: agm005602363 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2225_spg15
SnSe ZnSe
2023-08-25 13:17:39.806903
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602363).
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 agm005602363
data_agm005602363
_cell_length_a 6.32852
_cell_length_b 7.36744
_cell_length_c 16.70407
_cell_angle_alpha 87.05850
_cell_angle_beta 83.13788
_cell_angle_gamma 64.56467
_cell_volume 698.29782
_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
Zn1 Zn 0.73065 0.98764 0.16512 1.00000
Zn2 Zn 0.28171 0.98764 0.33488 1.00000
Zn3 Zn 0.26935 0.01236 0.83488 1.00000
Zn4 Zn 0.71829 0.01236 0.66512 1.00000
Sn1 Sn 0.68521 0.41952 0.36487 1.00000
Sn2 Sn 0.89527 0.41952 0.13513 1.00000
Sn3 Sn 0.31479 0.58048 0.63513 1.00000
Sn4 Sn 0.10473 0.58048 0.86487 1.00000
Sn5 Sn 0.32183 0.80634 0.04158 1.00000
Sn6 Sn 0.87183 0.80634 0.45842 1.00000
Sn7 Sn 0.67817 0.19366 0.95842 1.00000
Sn8 Sn 0.12817 0.19366 0.54158 1.00000
Se1 Se 0.62694 0.74611 0.25000 1.00000
Se2 Se 0.37306 0.25389 0.75000 1.00000
Se3 Se 0.50368 0.34517 0.11248 1.00000
Se4 Se 0.15115 0.34517 0.38752 1.00000
Se5 Se 0.49632 0.65483 0.88752 1.00000
Se6 Se 0.84885 0.65483 0.61248 1.00000
Se7 Se 0.67554 0.19655 0.53243 1.00000
Se8 Se 0.12791 0.19655 0.96757 1.00000
Se9 Se 0.32446 0.80345 0.46757 1.00000
Se10 Se 0.87209 0.80345 0.03243 1.00000
Se11 Se 0.94823 0.10355 0.25000 1.00000
Se12 Se 0.05177 0.89645 0.75000 1.00000
