Se2I8Br
Alexandria ALEXAlex-ID: agm005924431 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_2299_spg2
SeI3Br SeI3 I
2023-09-30 04:52:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005924431).
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 agm005924431
data_agm005924431
_cell_length_a 7.52979
_cell_length_b 11.50774
_cell_length_c 11.15552
_cell_angle_alpha 63.24791
_cell_angle_beta 127.13819
_cell_angle_gamma 86.87988
_cell_volume 611.60984
_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 0.68129 0.75538 0.78208 1.00000
Se2 Se 0.31871 0.24462 0.21792 1.00000
I1 I 0.06401 0.43750 0.85741 1.00000
I2 I 0.48233 0.01391 0.69419 1.00000
I3 I 0.27130 0.72009 0.61514 1.00000
I4 I 0.72870 0.27991 0.38486 1.00000
I5 I 0.51767 0.98609 0.30581 1.00000
I6 I 0.93599 0.56250 0.14259 1.00000
I7 I 0.78463 0.67954 0.43122 1.00000
I8 I 0.21537 0.32046 0.56878 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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