Hg4H3Se2
Alexandria ALEXAlex-ID: agm005652090 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_1022_spg2
HgH4 Hg HgSe
2023-06-30 20:38:46.567139
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652090).
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 agm005652090
data_agm005652090
_cell_length_a 5.80527
_cell_length_b 4.63667
_cell_length_c 10.43557
_cell_angle_alpha 97.59606
_cell_angle_beta 89.81167
_cell_angle_gamma 132.70054
_cell_volume 203.17789
_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 0.70715 0.42040 0.99088 1.00000
Hg2 Hg 0.18039 0.37659 0.67044 1.00000
Hg3 Hg 0.81961 0.62341 0.32956 1.00000
Hg4 Hg 0.29285 0.57960 0.00912 1.00000
H1 H 0.47823 0.00924 0.62094 1.00000
H2 H 0.00000 0.00000 0.00000 1.00000
H3 H 0.52177 0.99076 0.37906 1.00000
Se1 Se 0.28455 0.55621 0.31860 1.00000
Se2 Se 0.71545 0.44379 0.68140 1.00000
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