MgHgSbI6
Alexandria ALEXAlex-ID: agm005100114 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
HgI MgI2 SbI3
2022-12-16 20:20:25.957596
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100114).
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 agm005100114
data_agm005100114
_cell_length_a 7.60789
_cell_length_b 7.60788
_cell_length_c 7.36712
_cell_angle_alpha 90.15418
_cell_angle_beta 89.84234
_cell_angle_gamma 60.01806
_cell_volume 369.34253
_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
Mg1 Mg 0.66637 0.66639 0.49999 1.00000
Hg1 Hg 0.00029 0.00036 0.99999 1.00000
Sb1 Sb 0.33361 0.33365 0.49998 1.00000
I1 I 0.99206 0.35878 0.26593 1.00000
I2 I 0.35876 0.99207 0.73407 1.00000
I3 I 0.64839 0.36057 0.73362 1.00000
I4 I 0.98933 0.65043 0.73395 1.00000
I5 I 0.36056 0.64844 0.26636 1.00000
I6 I 0.65040 0.98937 0.26603 1.00000
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