USn2S5
Alexandria ALEXAlex-ID: agm005904331 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_212_spg9
SnS US2 SnS2
2023-09-05 12:09:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005904331).
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 agm005904331
data_agm005904331
_cell_length_a 7.01101
_cell_length_b 8.03776
_cell_length_c 9.83463
_cell_angle_alpha 112.70123
_cell_angle_beta 90.00000
_cell_angle_gamma 115.85717
_cell_volume 450.53187
_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
U1 U 0.00000 0.00000 0.00000 1.00000
U2 U 0.00000 0.00000 0.50000 1.00000
Sn1 Sn 0.64120 0.23566 0.21528 1.00000
Sn2 Sn 0.40554 0.76434 0.28472 1.00000
Sn3 Sn 0.59446 0.23566 0.71528 1.00000
Sn4 Sn 0.35880 0.76434 0.78472 1.00000
S1 S 0.02951 0.34919 0.14521 1.00000
S2 S 0.76017 0.15080 0.45934 1.00000
S3 S 0.39063 0.15080 0.95934 1.00000
S4 S 0.68031 0.65081 0.35479 1.00000
S5 S 0.31969 0.34919 0.64521 1.00000
S6 S 0.14853 1.00000 0.25000 1.00000
S7 S 0.60937 0.84920 0.04066 1.00000
S8 S 0.23983 0.84920 0.54066 1.00000
S9 S 0.97049 0.65081 0.85479 1.00000
S10 S 0.85147 0.00000 0.75000 1.00000
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