Ga2HgI8
Alexandria ALEXAlex-ID: agm047011214 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_218_spg12
GaI3 HgI2
2025-01-14 16:16:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047011214).
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 agm047011214
data_agm047011214
_cell_length_a 7.25881
_cell_length_b 8.41252
_cell_length_c 8.91238
_cell_angle_alpha 86.30617
_cell_angle_beta 93.35963
_cell_angle_gamma 84.59177
_cell_volume 539.53832
_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
Ga1 Ga 0.63473 0.78029 0.77523 1.00000
Ga2 Ga 0.36527 0.21971 0.22477 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
I1 I 0.29420 0.93203 0.29985 1.00000
I2 I 0.18833 0.26646 0.94168 1.00000
I3 I 0.70580 0.06797 0.70015 1.00000
I4 I 0.22322 0.43084 0.38597 1.00000
I5 I 0.81167 0.73354 0.05832 1.00000
I6 I 0.29206 0.74349 0.81099 1.00000
I7 I 0.70794 0.25651 0.18901 1.00000
I8 I 0.77678 0.56916 0.61403 1.00000
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