Hg2AsI
Alexandria ALEXAlex-ID: agm005690775 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8656_spg51
Hg5(AsI2)2 Hg As
2023-07-11 21:09:54.468766
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690775).
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 agm005690775
data_agm005690775
_cell_length_a 7.78001
_cell_length_b 9.52742
_cell_length_c 9.05543
_cell_angle_alpha 121.87197
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00002
_cell_volume 570.02003
_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 0.75009 0.68155 0.85715 1.00000
Hg2 Hg 0.74991 0.18155 0.85715 1.00000
Hg3 Hg 0.49977 0.74998 0.50010 1.00000
Hg4 Hg 0.25009 0.81845 0.14285 1.00000
Hg5 Hg 0.50023 0.25002 0.49990 1.00000
Hg6 Hg 0.99977 0.75002 0.49990 1.00000
Hg7 Hg 0.24991 0.31845 0.14285 1.00000
Hg8 Hg 0.00023 0.24998 0.50010 1.00000
As1 As 0.24983 0.63986 0.28435 1.00000
As2 As 0.25017 0.13986 0.28435 1.00000
As3 As 0.75017 0.36014 0.71565 1.00000
As4 As 0.74983 0.86014 0.71565 1.00000
I1 I 0.25007 0.13315 0.76520 1.00000
I2 I 0.75007 0.36685 0.23480 1.00000
I3 I 0.24993 0.63315 0.76520 1.00000
I4 I 0.74993 0.86685 0.23480 1.00000
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