Na8Br3Cl4
Alexandria ALEXAlex-ID: agm005698767 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_5_spg12
NaBr Na NaCl
2023-06-29 18:21:15.051044
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698767).
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 agm005698767
data_agm005698767
_cell_length_a 8.25759
_cell_length_b 8.28038
_cell_length_c 8.28038
_cell_angle_alpha 89.97301
_cell_angle_beta 119.97237
_cell_angle_gamma 119.97237
_cell_volume 400.77743
_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 0.49401 0.24235 0.24235 1.00000
Na2 Na 0.00000 0.75334 0.24666 1.00000
Na3 Na 0.99161 0.24315 0.24315 1.00000
Na4 Na 0.50000 0.75441 0.24559 1.00000
Na5 Na 0.50000 0.24559 0.75441 1.00000
Na6 Na 0.00839 0.75685 0.75685 1.00000
Na7 Na 1.00000 0.24666 0.75334 1.00000
Na8 Na 0.50599 0.75765 0.75765 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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