In6Br5Cl7
Alexandria ALEXAlex-ID: agm005580445 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A5B6C7_3_spg38
InCl2 In2Br3 InCl3
2023-06-08 13:46:02.283105
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005580445).
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 agm005580445
data_agm005580445
_cell_length_a 7.12499
_cell_length_b 7.12499
_cell_length_c 12.28153
_cell_angle_alpha 90.00189
_cell_angle_beta 90.00187
_cell_angle_gamma 84.43119
_cell_volume 620.53479
_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 0.00358 0.00358 0.16747 1.00000
In2 In 0.00361 0.00362 0.83260 1.00000
In3 In 0.97137 0.97137 0.50003 1.00000
In4 In 0.49925 0.49925 0.33610 1.00000
In5 In 0.50451 0.50451 0.99997 1.00000
In6 In 0.49926 0.49926 0.66385 1.00000
Br1 Br 0.32454 0.32454 0.16653 1.00000
Br2 Br 0.32454 0.32454 0.83343 1.00000
Br3 Br 0.31922 0.31922 0.49998 1.00000
Br4 Br 0.68000 0.68000 0.16929 1.00000
Br5 Br 0.68001 0.68001 0.83069 1.00000
Cl1 Cl 0.24298 0.76513 0.00000 1.00000
Cl2 Cl 0.24428 0.76526 0.66451 1.00000
Cl3 Cl 0.24428 0.76526 0.33552 1.00000
Cl4 Cl 0.66291 0.66291 0.49999 1.00000
Cl5 Cl 0.76513 0.24298 0.00000 1.00000
Cl6 Cl 0.76526 0.24428 0.66451 1.00000
Cl7 Cl 0.76526 0.24428 0.33552 1.00000
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