NaIBr
Alexandria ALEXAlex-ID: agm005693410 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_6243_spg2
I NaBr
2023-06-17 21:11:25.836643
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693410).
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 agm005693410
data_agm005693410
_cell_length_a 4.28937
_cell_length_b 4.35779
_cell_length_c 16.66231
_cell_angle_alpha 135.88529
_cell_angle_beta 97.39723
_cell_angle_gamma 89.99922
_cell_volume 213.06306
_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 0.82174 0.63501 0.64347 1.00000
Na2 Na 0.17826 0.36499 0.35653 1.00000
I1 I 0.44409 0.07011 0.88819 1.00000
I2 I 0.55591 0.92989 0.11181 1.00000
Br1 Br 0.31206 0.07769 0.62412 1.00000
Br2 Br 0.68794 0.92231 0.37588 1.00000
Get direct link