Ag6S2IBr
Alexandria ALEXAlex-ID: agm005249246 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_228_spg146
Ag2S AgBr AgI
2024-10-08 20:01:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249246).
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
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# CIF generated by HEAS from Alexandria entry agm005249246
data_agm005249246
_cell_length_a 7.05433
_cell_length_b 6.83873
_cell_length_c 6.83873
_cell_angle_alpha 89.99535
_cell_angle_beta 61.00855
_cell_angle_gamma 118.99145
_cell_volume 240.21501
_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
Ag1 Ag 0.96164 0.98082 0.51918 1.00000
Ag2 Ag 0.96164 0.48082 0.01918 1.00000
Ag3 Ag 0.61534 0.06788 0.93212 1.00000
Ag4 Ag 0.61534 0.54747 0.45253 1.00000
Ag5 Ag 0.30816 0.89640 0.58824 1.00000
Ag6 Ag 0.30816 0.41176 0.10360 1.00000
S1 S 0.46167 0.23083 0.26917 1.00000
S2 S 0.46167 0.73083 0.76917 1.00000
I1 I 0.95967 0.97984 0.02016 1.00000
Br1 Br 0.96270 0.48135 0.51865 1.00000
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