HgMoBr6
Alexandria ALEXAlex-ID: agm005809265 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_230_spg12
MoBr4 HgBr2
2023-07-24 16:30:59.272243
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809265).
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 agm005809265
data_agm005809265
_cell_length_a 7.11685
_cell_length_b 7.01932
_cell_length_c 7.08481
_cell_angle_alpha 78.96392
_cell_angle_beta 67.81442
_cell_angle_gamma 59.53932
_cell_volume 282.48910
_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
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Br1 Br 0.28508 0.00000 0.29404 1.00000
Br2 Br 0.12264 0.29843 0.73363 1.00000
Br3 Br 0.71492 1.00000 0.70596 1.00000
Br4 Br 0.57893 0.29843 0.26637 1.00000
Br5 Br 0.87736 0.70157 0.26637 1.00000
Br6 Br 0.42107 0.70157 0.73363 1.00000
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