InBS4
Alexandria ALEXAlex-ID: agm003740565 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1286_spg14
In2S3 InS12 BS2
2022-04-18 07:08:02.876235
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003740565).
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 agm003740565
data_agm003740565
_cell_length_a 3.79730
_cell_length_b 5.68416
_cell_length_c 13.78662
_cell_angle_alpha 88.30698
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 297.44691
_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 0.50000 1.00000
In2 In 0.50000 0.50000 0.00000 1.00000
B1 B 0.50000 0.50000 0.50000 1.00000
B2 B 0.00000 0.00000 0.00000 1.00000
S1 S 0.53789 0.12479 0.38261 1.00000
S2 S 0.03789 0.37521 0.11739 1.00000
S3 S 0.46211 0.87521 0.61739 1.00000
S4 S 0.96211 0.62479 0.88261 1.00000
S5 S 0.59758 0.61693 0.38728 1.00000
S6 S 0.09758 0.88307 0.11272 1.00000
S7 S 0.40242 0.38307 0.61272 1.00000
S8 S 0.90242 0.11693 0.88728 1.00000
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