CsHg2(SbSe3)2
Alexandria ALEXAlex-ID: agm004575693 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_943_spg2
Cs(SbSe2)2 HgSe
2022-06-24 22:58:36.828399
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575693).
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 agm004575693
data_agm004575693
_cell_length_a 7.50080
_cell_length_b 11.87316
_cell_length_c 7.13043
_cell_angle_alpha 130.61303
_cell_angle_beta 97.81908
_cell_angle_gamma 64.87115
_cell_volume 427.23550
_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
Cs1 Cs 0.50000 0.00000 0.50000 1.00000
Hg1 Hg 0.05840 0.70179 0.69625 1.00000
Hg2 Hg 0.94160 0.29821 0.30375 1.00000
Sb1 Sb 0.78290 0.42576 0.91198 1.00000
Sb2 Sb 0.21710 0.57424 0.08802 1.00000
Se1 Se 0.40917 0.63983 0.91659 1.00000
Se2 Se 0.12300 0.35754 0.11466 1.00000
Se3 Se 0.08270 0.84817 0.55836 1.00000
Se4 Se 0.87700 0.64246 0.88534 1.00000
Se5 Se 0.91730 0.15183 0.44164 1.00000
Se6 Se 0.59083 0.36017 0.08341 1.00000
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