Na(Se2I)2
Alexandria ALEXAlex-ID: agm096231057 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6188_spg160
SeI3 Se NaI
2025-04-11 09:42:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096231057).
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 agm096231057
data_agm096231057
_cell_length_a 5.14752
_cell_length_b 6.29242
_cell_length_c 8.73078
_cell_angle_alpha 72.27336
_cell_angle_beta 108.21127
_cell_angle_gamma 105.19925
_cell_volume 251.47651
_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
Na1 Na 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.57998 0.36071 0.23114 1.00000
Se2 Se 0.05181 0.37977 0.64043 1.00000
Se3 Se 0.94819 0.62023 0.35957 1.00000
Se4 Se 0.42002 0.63929 0.76886 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
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