Sn5As4Se
Alexandria ALEXAlex-ID: agm006089331 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_62_spg12
Sn4As3 As SnSe
2023-10-10 16:46:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089331).
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 agm006089331
data_agm006089331
_cell_length_a 4.17695
_cell_length_b 7.10240
_cell_length_c 9.20400
_cell_angle_alpha 75.55906
_cell_angle_beta 76.88480
_cell_angle_gamma 72.89930
_cell_volume 249.22884
_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
Sn1 Sn 0.20162 0.90388 0.69287 1.00000
Sn2 Sn 0.79838 0.09612 0.30713 1.00000
Sn3 Sn 0.39346 0.31649 0.89659 1.00000
Sn4 Sn 0.00000 0.50000 0.50000 1.00000
Sn5 Sn 0.60654 0.68351 0.10341 1.00000
As1 As 0.59648 0.20233 0.60471 1.00000
As2 As 0.20299 0.39181 0.20221 1.00000
As3 As 0.79701 0.60819 0.79779 1.00000
As4 As 0.40352 0.79767 0.39529 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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