InSBr2
Alexandria ALEXAlex-ID: agm002129019 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6688_spg1
InSBr InBr3 In(S4Br)4
2021-11-16 15:45:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002129019).
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 agm002129019
data_agm002129019
_cell_length_a 6.96654
_cell_length_b 7.10139
_cell_length_c 7.78075
_cell_angle_alpha 91.90224
_cell_angle_beta 114.62217
_cell_angle_gamma 112.39231
_cell_volume 314.99855
_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
S1 S 0.88312 0.49047 0.71216 1.00000
S2 S 0.79468 0.19621 0.73861 1.00000
Br1 Br 0.39206 0.62003 0.21837 1.00000
Br2 Br 0.02172 0.07969 0.32171 1.00000
Br3 Br 0.69680 0.63728 0.82142 1.00000
Br4 Br 0.40864 0.10812 0.01155 1.00000
In1 In 0.12695 0.22559 0.05964 1.00000
In2 In 0.83689 0.56321 0.27088 1.00000
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