In4HgI2F
Alexandria ALEXAlex-ID: agm004869042 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_272_spg15
InF2 InI In Hg
2022-07-14 08:43:06.376320
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004869042).
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 agm004869042
data_agm004869042
_cell_length_a 9.08573
_cell_length_b 9.08573
_cell_length_c 8.23417
_cell_angle_alpha 115.26820
_cell_angle_beta 115.26828
_cell_angle_gamma 88.70391
_cell_volume 545.19574
_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
In1 In 0.22512 0.74421 0.97489 1.00000
In2 In 0.75578 0.27488 0.52511 1.00000
In3 In 0.24422 0.72511 0.47489 1.00000
In4 In 0.77490 0.25579 0.02511 1.00000
In5 In 0.83583 0.80906 0.00186 1.00000
In6 In 0.69094 0.66417 0.49815 1.00000
In7 In 0.30906 0.33584 0.50185 1.00000
In8 In 0.16417 0.19094 0.99815 1.00000
Hg1 Hg 0.00000 0.50000 0.00001 1.00000
Hg2 Hg 1.00000 0.50000 0.49999 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.50000 1.00000
I4 I 0.50000 0.50000 1.00000 1.00000
F1 F 0.50000 0.50000 0.50000 1.00000
F2 F 0.99999 0.00000 1.00000 1.00000
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