InS5
Alexandria ALEXAlex-ID: agm034268141 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_1786_spg15
InS12 In2S3
2024-09-13 13:07:00.375642
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034268141).
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 agm034268141
data_agm034268141
_cell_length_a 10.85043
_cell_length_b 10.85043
_cell_length_c 13.89447
_cell_angle_alpha 48.42041
_cell_angle_beta 48.42041
_cell_angle_gamma 37.25812
_cell_volume 706.89833
_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 0.51949 0.76967 0.16655 1.00000
In2 In 0.48051 0.23033 0.83345 1.00000
In3 In 0.76967 0.51949 0.66655 1.00000
In4 In 0.23033 0.48051 0.33345 1.00000
S1 S 0.86566 0.71534 0.59995 1.00000
S2 S 0.99245 0.25226 0.23728 1.00000
S3 S 0.00755 0.74774 0.76272 1.00000
S4 S 0.13434 0.28466 0.40005 1.00000
S5 S 0.71534 0.86566 0.09995 1.00000
S6 S 0.25226 0.99245 0.73728 1.00000
S7 S 0.74774 0.00755 0.26272 1.00000
S8 S 0.28466 0.13434 0.90005 1.00000
S9 S 0.69009 0.36548 0.31351 1.00000
S10 S 0.15702 0.93350 0.33754 1.00000
S11 S 0.30991 0.63452 0.68649 1.00000
S12 S 0.84298 0.06650 0.66246 1.00000
S13 S 0.80948 0.53712 0.45982 1.00000
S14 S 0.46288 0.19052 0.04018 1.00000
S15 S 0.93350 0.15702 0.83754 1.00000
S16 S 0.36548 0.69009 0.81351 1.00000
S17 S 0.06650 0.84298 0.16246 1.00000
S18 S 0.63452 0.30991 0.18649 1.00000
S19 S 0.19052 0.46288 0.54018 1.00000
S20 S 0.53712 0.80948 0.95982 1.00000
