In4Hg11(AsBr4)4
Alexandria ALEXAlex-ID: agm008805232 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B4C11D16_0_spg12
In4Hg11(AsBr4)4
2024-12-17 09:26:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008805232).
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 agm008805232
data_agm008805232
_cell_length_a 8.13429
_cell_length_b 8.05478
_cell_length_c 23.14086
_cell_angle_alpha 77.98714
_cell_angle_beta 81.62557
_cell_angle_gamma 60.68894
_cell_volume 1291.42221
_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 0.67691 0.12656 0.60134 1.00000
In2 In 0.32309 0.87344 0.39866 1.00000
In3 In 0.31412 0.66672 0.88251 1.00000
In4 In 0.68588 0.33328 0.11749 1.00000
Hg1 Hg 0.53228 0.01183 0.94147 1.00000
Hg2 Hg 0.46772 0.98817 0.05853 1.00000
Hg3 Hg 0.98077 0.46457 0.61856 1.00000
Hg4 Hg 0.01923 0.53543 0.38144 1.00000
Hg5 Hg 0.00000 0.50000 0.50000 1.00000
Hg6 Hg 0.78511 0.71806 0.78444 1.00000
Hg7 Hg 0.21489 0.28194 0.21556 1.00000
Hg8 Hg 0.78179 0.22557 0.78227 1.00000
Hg9 Hg 0.28345 0.22180 0.78047 1.00000
Hg10 Hg 0.21821 0.77443 0.21773 1.00000
Hg11 Hg 0.71655 0.77820 0.21953 1.00000
As1 As 0.60545 0.03471 0.82723 1.00000
As2 As 0.39455 0.96529 0.17277 1.00000
As3 As 0.95875 0.41326 0.73651 1.00000
As4 As 0.04125 0.58674 0.26349 1.00000
Br1 Br 0.35605 0.73757 0.76989 1.00000
Br2 Br 0.64395 0.26243 0.23011 1.00000
Br3 Br 0.12412 0.98951 0.91841 1.00000
Br4 Br 0.87588 0.01049 0.08159 1.00000
Br5 Br 0.96269 0.96259 0.66678 1.00000
Br6 Br 0.55467 0.88805 0.60651 1.00000
Br7 Br 0.03731 0.03741 0.33322 1.00000
Br8 Br 0.44533 0.11195 0.39349 1.00000
Br9 Br 0.43369 0.40696 0.65492 1.00000
Br10 Br 0.56631 0.59304 0.34508 1.00000
Br11 Br 0.64624 0.47561 0.91940 1.00000
Br12 Br 0.13577 0.47309 0.90731 1.00000
Br13 Br 0.35376 0.52439 0.08060 1.00000
Br14 Br 0.86423 0.52691 0.09269 1.00000
Br15 Br 0.75435 0.25297 0.49816 1.00000
Br16 Br 0.24565 0.74703 0.50184 1.00000
