NaAlBr3Cl
Alexandria ALEXAlex-ID: agm080285029 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_1350_spg198
NaAlCl4 NaAlBr4
2025-02-05 17:55:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080285029).
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 agm080285029
data_agm080285029
_cell_length_a 7.91703
_cell_length_b 10.28049
_cell_length_c 10.70849
_cell_angle_alpha 91.16024
_cell_angle_beta 89.82989
_cell_angle_gamma 90.84347
_cell_volume 871.29846
_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 0.93690 0.97225 0.02667 1.00000
Na2 Na 0.03667 0.51200 0.52841 1.00000
Na3 Na 0.46058 0.02982 0.47214 1.00000
Na4 Na 0.44832 0.52416 0.97701 1.00000
Al1 Al 0.60991 0.75034 0.73352 1.00000
Al2 Al 0.39125 0.75142 0.24677 1.00000
Al3 Al 0.12330 0.25014 0.76055 1.00000
Al4 Al 0.89818 0.23902 0.25910 1.00000
Br1 Br 0.78220 0.72816 0.55967 1.00000
Br2 Br 0.22278 0.75318 0.06722 1.00000
Br3 Br 0.29576 0.26552 0.93548 1.00000
Br4 Br 0.73606 0.23588 0.44084 1.00000
Br5 Br 0.75478 0.72147 0.92195 1.00000
Br6 Br 0.73801 0.21813 0.07773 1.00000
Br7 Br 0.23255 0.77570 0.42925 1.00000
Br8 Br 0.27546 0.27147 0.57306 1.00000
Br9 Br 0.49583 0.95773 0.73678 1.00000
Br10 Br 0.99025 0.04663 0.76103 1.00000
Br11 Br 0.04356 0.43804 0.26071 1.00000
Br12 Br 0.53300 0.55528 0.24209 1.00000
Cl1 Cl 0.07161 0.07772 0.25199 1.00000
Cl2 Cl 0.94583 0.40775 0.75955 1.00000
Cl3 Cl 0.56658 0.91492 0.24595 1.00000
Cl4 Cl 0.41062 0.60329 0.73256 1.00000
