H6Se2Cl
Alexandria ALEXAlex-ID: agm005687785 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2515_spg9
H3Cl H2Se HCl
2023-07-07 09:27:41.311774
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687785).
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 agm005687785
data_agm005687785
_cell_length_a 7.19009
_cell_length_b 7.88806
_cell_length_c 7.60629
_cell_angle_alpha 105.78865
_cell_angle_beta 101.67073
_cell_angle_gamma 121.42579
_cell_volume 321.61552
_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 0.77593 0.71952 0.60511 1.00000
H2 H 0.18773 0.20664 0.39540 1.00000
H3 H 0.04233 0.56124 0.10460 1.00000
H4 H 0.42082 0.86441 0.89489 1.00000
H5 H 0.89928 0.61737 0.37161 1.00000
H6 H 0.30323 0.55145 0.63984 1.00000
H7 H 0.91339 0.66161 0.86016 1.00000
H8 H 0.77767 0.99576 0.12839 1.00000
H9 H 0.64711 0.33398 0.53083 1.00000
H10 H 0.92379 0.18032 0.50068 1.00000
H11 H 0.67311 0.42964 0.99932 1.00000
H12 H 0.36628 0.55315 0.96917 1.00000
Se1 Se 0.92752 0.64469 0.62127 1.00000
Se2 Se 0.03496 0.28263 0.37741 1.00000
Se3 Se 0.90755 0.65522 0.12259 1.00000
Se4 Se 0.55625 0.77342 0.87873 1.00000
Cl1 Cl 0.45263 0.11557 0.48741 1.00000
Cl2 Cl 0.21522 0.37816 0.01259 1.00000
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