H2Se6Cl
Alexandria ALEXAlex-ID: agm005773309 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2429_spg2
H2Se Se HCl
2023-07-07 12:01:20.179955
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005773309).
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 agm005773309
data_agm005773309
_cell_length_a 7.42027
_cell_length_b 16.11932
_cell_length_c 18.36566
_cell_angle_alpha 17.03627
_cell_angle_beta 32.09466
_cell_angle_gamma 28.61549
_cell_volume 307.75067
_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
H1 H 0.12678 0.03927 0.36372 1.00000
H2 H 0.87322 0.96073 0.63628 1.00000
Se1 Se 0.02365 0.46394 0.86567 1.00000
Se2 Se 0.08195 0.03104 0.56547 1.00000
Se3 Se 0.97635 0.53606 0.13433 1.00000
Se4 Se 0.62364 0.11344 0.91159 1.00000
Se5 Se 0.91805 0.96896 0.43453 1.00000
Se6 Se 0.37636 0.88656 0.08841 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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