SeIBr
Alexandria ALEXAlex-ID: agm002018549 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_6882_spg1
SeI3Br SeBr
2021-11-13 05:58:17.709910
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002018549).
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 agm002018549
data_agm002018549
_cell_length_a 3.59918
_cell_length_b 6.35878
_cell_length_c 11.44802
_cell_angle_alpha 95.21547
_cell_angle_beta 98.82779
_cell_angle_gamma 106.12238
_cell_volume 246.24547
_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
Se1 Se 0.23906 0.68878 0.10186 1.00000
Se2 Se 0.58256 0.41949 0.05054 1.00000
I1 I 0.96594 0.73608 0.47148 1.00000
I2 I 0.91375 0.44970 0.65082 1.00000
Br1 Br 0.94827 0.02793 0.18629 1.00000
Br2 Br 0.85924 0.17086 0.81808 1.00000
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