Hg4H3I2
Alexandria ALEXAlex-ID: agm005671436 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1031_spg12
HgHI HgH4 Hg
2023-07-01 04:58:17.387254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671436).
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 agm005671436
data_agm005671436
_cell_length_a 23.29255
_cell_length_b 15.86599
_cell_length_c 15.86603
_cell_angle_alpha 16.16069
_cell_angle_beta 19.62454
_cell_angle_gamma 19.62467
_cell_volume 502.79161
_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 0.52357 0.70372 0.20373 1.00000
Hg2 Hg 0.97643 0.79627 0.29628 1.00000
Hg3 Hg 0.47643 0.29628 0.79627 1.00000
Hg4 Hg 0.02357 0.20373 0.70372 1.00000
Hg5 Hg 0.99875 0.06779 0.56765 1.00000
Hg6 Hg 0.50126 0.43236 0.93220 1.00000
Hg7 Hg 0.00125 0.93221 0.43235 1.00000
Hg8 Hg 0.49874 0.56764 0.06780 1.00000
H1 H 0.72388 0.39323 0.89333 1.00000
H2 H 0.77611 0.10667 0.60678 1.00000
H3 H 0.27612 0.60677 0.10667 1.00000
H4 H 0.22389 0.89333 0.39322 1.00000
H5 H 0.25000 0.74987 0.25013 1.00000
H6 H 0.75000 0.25013 0.74987 1.00000
I1 I 0.52304 0.12477 0.62491 1.00000
I2 I 0.97696 0.37509 0.87523 1.00000
I3 I 0.47696 0.87523 0.37509 1.00000
I4 I 0.02304 0.62491 0.12477 1.00000
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