Si(BSe3)2
Alexandria ALEXAlex-ID: agm003499666 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_668_spg15
BSe2 SiSe2
2022-02-23 11:59:11.415034
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003499666).
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 agm003499666
data_agm003499666
_cell_length_a 6.08393
_cell_length_b 8.54632
_cell_length_c 8.54632
_cell_angle_alpha 85.51720
_cell_angle_beta 73.67357
_cell_angle_gamma 73.67357
_cell_volume 409.25280
_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
Si1 Si 0.25000 0.22103 0.77897 1.00000
Si2 Si 0.75000 0.77897 0.22103 1.00000
B1 B 0.11178 0.67446 0.82317 1.00000
B2 B 0.38822 0.17683 0.32554 1.00000
B3 B 0.88822 0.32554 0.17683 1.00000
B4 B 0.61178 0.82317 0.67446 1.00000
Se1 Se 0.32411 0.77263 0.62538 1.00000
Se2 Se 0.17589 0.37462 0.22737 1.00000
Se3 Se 0.67589 0.22737 0.37462 1.00000
Se4 Se 0.82411 0.62538 0.77263 1.00000
Se5 Se 0.85713 0.83618 0.44844 1.00000
Se6 Se 0.64287 0.55156 0.16382 1.00000
Se7 Se 0.14287 0.16382 0.55156 1.00000
Se8 Se 0.35713 0.44844 0.83618 1.00000
Se9 Se 0.08982 0.79669 0.02509 1.00000
Se10 Se 0.41018 0.97491 0.20331 1.00000
Se11 Se 0.91018 0.20331 0.97491 1.00000
Se12 Se 0.58982 0.02509 0.79669 1.00000
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