In4Hg3Br4
Alexandria ALEXAlex-ID: agm005705459 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_140_spg2
Hg InBr
2023-06-29 21:30:43.520171
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005705459).
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 agm005705459
data_agm005705459
_cell_length_a 8.50982
_cell_length_b 9.67570
_cell_length_c 7.89004
_cell_angle_alpha 139.13637
_cell_angle_beta 66.81709
_cell_angle_gamma 115.73874
_cell_volume 380.51802
_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 0.32874 0.06507 0.41297 1.00000
In2 In 0.80550 0.56356 0.51281 1.00000
In3 In 0.67126 0.93493 0.58703 1.00000
In4 In 0.19450 0.43644 0.48719 1.00000
Hg1 Hg 0.00215 0.87173 0.05831 1.00000
Hg2 Hg 0.99785 0.12827 0.94169 1.00000
Hg3 Hg 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.31342 0.75961 0.45223 1.00000
Br2 Br 0.68658 0.24039 0.54777 1.00000
Br3 Br 0.46984 0.71852 0.86076 1.00000
Br4 Br 0.53016 0.28148 0.13924 1.00000
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