HgSeS2
Alexandria ALEXAlex-ID: agm005778024 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9571_spg14
HgSe SeS7 HgS
2023-07-14 19:11:54.436100
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778024).
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 agm005778024
data_agm005778024
_cell_length_a 6.05085
_cell_length_b 11.18770
_cell_length_c 9.15546
_cell_angle_alpha 87.49375
_cell_angle_beta 89.95389
_cell_angle_gamma 89.99159
_cell_volume 619.18717
_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 0.61203 0.25152 0.24718 1.00000
Hg2 Hg 0.11211 0.24895 0.25228 1.00000
Hg3 Hg 0.38797 0.74848 0.75282 1.00000
Hg4 Hg 0.88789 0.75105 0.74772 1.00000
Se1 Se 0.36352 0.08436 0.18423 1.00000
Se2 Se 0.86320 0.41605 0.31532 1.00000
Se3 Se 0.63648 0.91564 0.81577 1.00000
Se4 Se 0.13680 0.58395 0.68468 1.00000
S1 S 0.43765 0.28257 0.64489 1.00000
S2 S 0.93745 0.21707 0.85499 1.00000
S3 S 0.56235 0.71743 0.35511 1.00000
S4 S 0.06255 0.78294 0.14501 1.00000
S5 S 0.18765 0.16437 0.71417 1.00000
S6 S 0.68751 0.33528 0.78572 1.00000
S7 S 0.81235 0.83563 0.28583 1.00000
S8 S 0.31249 0.66472 0.21428 1.00000
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