VHgBr3
Alexandria ALEXAlex-ID: agm005752898 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1163_spg148
Hg VBr3
2023-07-06 03:49:43.664878
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752898).
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 agm005752898
data_agm005752898
_cell_length_a 6.52672
_cell_length_b 6.52672
_cell_length_c 10.52701
_cell_angle_alpha 71.94085
_cell_angle_beta 71.94085
_cell_angle_gamma 60.00000
_cell_volume 362.61980
_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
V1 V 0.16666 0.16666 0.50001 1.00000
V2 V 0.83333 0.83333 0.50002 1.00000
Hg1 Hg 0.33750 0.33750 0.98751 1.00000
Hg2 Hg 0.66249 0.66249 0.01253 1.00000
Br1 Br 0.08500 0.45020 0.64898 1.00000
Br2 Br 0.81582 0.08500 0.64898 1.00000
Br3 Br 0.54979 0.18417 0.35105 1.00000
Br4 Br 0.18417 0.91499 0.35105 1.00000
Br5 Br 0.91499 0.54979 0.35105 1.00000
Br6 Br 0.45020 0.81582 0.64898 1.00000
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