Ag4Hg5S5IBrCl2
Alexandria ALEXAlex-ID: agm005240371 · Space group: P2 (#3)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E5F5_0_spg3
HgS Ag2HgSI2 AgHgSBr AgHgSCl
2024-10-08 18:36:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240371).
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 agm005240371
data_agm005240371
_cell_length_a 4.42358
_cell_length_b 12.39318
_cell_length_c 17.66198
_cell_angle_alpha 90.50333
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 968.23199
_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 0.36702 0.30930 0.57985 1.00000
Ag2 Ag 0.36702 0.69070 0.42015 1.00000
Ag3 Ag 0.62225 0.19043 0.08344 1.00000
Ag4 Ag 0.62225 0.80957 0.91656 1.00000
Ag5 Ag 0.16137 0.10851 0.68403 1.00000
Ag6 Ag 0.16137 0.89149 0.31597 1.00000
Ag7 Ag 0.84646 0.39313 0.18239 1.00000
Ag8 Ag 0.84646 0.60687 0.81761 1.00000
Hg1 Hg 0.00101 0.57955 0.59369 1.00000
Hg2 Hg 0.00101 0.42045 0.40631 1.00000
Hg3 Hg 0.99536 0.92396 0.09238 1.00000
Hg4 Hg 0.99536 0.07604 0.90762 1.00000
Hg5 Hg 0.32021 0.50000 0.00000 1.00000
Hg6 Hg 0.68261 0.00000 0.50000 1.00000
Hg7 Hg 0.35262 0.32787 0.84280 1.00000
Hg8 Hg 0.35262 0.67213 0.15720 1.00000
Hg9 Hg 0.65332 0.16807 0.33873 1.00000
Hg10 Hg 0.65332 0.83193 0.66127 1.00000
S1 S 0.63390 0.64203 0.68378 1.00000
S2 S 0.63390 0.35797 0.31622 1.00000
S3 S 0.36950 0.86336 0.18004 1.00000
S4 S 0.36950 0.13664 0.81996 1.00000
S5 S 0.33513 0.52023 0.86406 1.00000
S6 S 0.33513 0.47977 0.13594 1.00000
S7 S 0.66989 0.97775 0.36350 1.00000
S8 S 0.66989 0.02225 0.63650 1.00000
S9 S 0.33211 0.50000 0.50000 1.00000
S10 S 0.65935 0.00000 0.00000 1.00000
I1 I 0.84449 0.32799 0.68124 1.00000
I2 I 0.84449 0.67201 0.31876 1.00000
Br1 Br 0.14926 0.17676 0.17565 1.00000
Br2 Br 0.14926 0.82324 0.82435 1.00000
Cl1 Cl 0.17872 0.18471 0.47415 1.00000
Cl2 Cl 0.17872 0.81529 0.52585 1.00000
Cl3 Cl 0.82255 0.31304 0.97815 1.00000
Cl4 Cl 0.82255 0.68696 0.02185 1.00000
