In2SeS6
Alexandria ALEXAlex-ID: agm005673643 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3292_spg2
In2S3 SeS7 Se
2023-07-09 20:24:17.303097
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673643).
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 agm005673643
data_agm005673643
_cell_length_a 4.17843
_cell_length_b 9.10219
_cell_length_c 16.14504
_cell_angle_alpha 140.10767
_cell_angle_beta 136.06870
_cell_angle_gamma 66.15244
_cell_volume 257.61644
_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 0.57950 0.17302 0.75630 1.00000
In2 In 0.42050 0.82698 0.24370 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
S1 S 0.09143 0.92204 0.79219 1.00000
S2 S 0.90857 0.07796 0.20781 1.00000
S3 S 0.65764 0.86259 0.46490 1.00000
S4 S 0.36188 0.38076 0.37098 1.00000
S5 S 0.34236 0.13741 0.53510 1.00000
S6 S 0.63812 0.61924 0.62902 1.00000
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