YHgI3
Alexandria ALEXAlex-ID: agm005809768 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1283_spg64
YI3 Hg
2023-07-06 06:10:13.240551
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809768).
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 agm005809768
data_agm005809768
_cell_length_a 7.73112
_cell_length_b 11.12812
_cell_length_c 11.12812
_cell_angle_alpha 76.90649
_cell_angle_beta 89.84809
_cell_angle_gamma 89.84858
_cell_volume 932.48709
_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
Y1 Y 0.92818 0.33091 0.16916 1.00000
Y2 Y 0.57182 0.83084 0.66909 1.00000
Y3 Y 0.07182 0.66909 0.83084 1.00000
Y4 Y 0.42818 0.16916 0.33091 1.00000
Hg1 Hg 0.25001 0.22322 0.77678 1.00000
Hg2 Hg 0.74999 0.77678 0.22322 1.00000
Hg3 Hg 0.25001 0.72284 0.27716 1.00000
Hg4 Hg 0.74999 0.27716 0.72284 1.00000
I1 I 0.64229 0.16755 0.09968 1.00000
I2 I 0.85771 0.90032 0.83245 1.00000
I3 I 0.35771 0.83245 0.90032 1.00000
I4 I 0.14229 0.09968 0.16755 1.00000
I5 I 0.75982 0.53230 0.96727 1.00000
I6 I 0.74018 0.03273 0.46770 1.00000
I7 I 0.24018 0.46770 0.03273 1.00000
I8 I 0.25982 0.96727 0.53230 1.00000
I9 I 0.64045 0.40054 0.33233 1.00000
I10 I 0.85955 0.66767 0.59946 1.00000
I11 I 0.35955 0.59946 0.66767 1.00000
I12 I 0.14045 0.33233 0.40054 1.00000
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