Hg3(H2Se)2
Alexandria ALEXAlex-ID: agm005652159 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1027_spg15
HgH4 HgSe
2023-06-30 20:43:18.379438
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652159).
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 agm005652159
data_agm005652159
_cell_length_a 13.75864
_cell_length_b 7.52394
_cell_length_c 7.52394
_cell_angle_alpha 61.45041
_cell_angle_beta 53.22165
_cell_angle_gamma 53.22167
_cell_volume 490.93495
_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 0.00089 0.00410 0.23162 1.00000
Hg2 Hg 0.49911 0.76838 0.99590 1.00000
Hg3 Hg 0.99911 0.99590 0.76838 1.00000
Hg4 Hg 0.50089 0.23162 0.00410 1.00000
Hg5 Hg 0.25000 0.60376 0.39624 1.00000
Hg6 Hg 0.75000 0.39624 0.60376 1.00000
H1 H 0.50374 0.75660 0.51029 1.00000
H2 H 0.99626 0.48971 0.24340 1.00000
H3 H 0.49626 0.24340 0.48971 1.00000
H4 H 0.00374 0.51029 0.75660 1.00000
H5 H 0.15879 0.22333 0.32145 1.00000
H6 H 0.34121 0.67855 0.77667 1.00000
H7 H 0.84122 0.77667 0.67855 1.00000
H8 H 0.65879 0.32145 0.22333 1.00000
Se1 Se 0.64642 0.11720 0.39484 1.00000
Se2 Se 0.85358 0.60516 0.88280 1.00000
Se3 Se 0.35358 0.88280 0.60516 1.00000
Se4 Se 0.14642 0.39484 0.11720 1.00000
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