InSeS5
Alexandria ALEXAlex-ID: agm005752028 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_1310_spg74
In2S3 SeS7 Se
2023-07-15 07:06:08.520768
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752028).
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 agm005752028
data_agm005752028
_cell_length_a 3.65848
_cell_length_b 9.79216
_cell_length_c 11.18678
_cell_angle_alpha 115.95509
_cell_angle_beta 99.22972
_cell_angle_gamma 89.99999
_cell_volume 354.55817
_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
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.75000 0.22909 0.50000 1.00000
Se2 Se 0.25000 0.77091 0.50000 1.00000
S1 S 0.44485 0.80233 0.88806 1.00000
S2 S 0.12058 0.93381 0.25146 1.00000
S3 S 0.94485 0.58573 0.88806 1.00000
S4 S 0.75000 0.63950 0.50000 1.00000
S5 S 0.37942 0.18235 0.74854 1.00000
S6 S 0.62058 0.81765 0.25146 1.00000
S7 S 0.25000 0.36050 0.50000 1.00000
S8 S 0.05515 0.41427 0.11194 1.00000
S9 S 0.87942 0.06619 0.74854 1.00000
S10 S 0.55515 0.19767 0.11194 1.00000
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