Na3AlN2
Alexandria ALEXAlex-ID: agm005278518 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_59_spg14
AlN Na NaN3
2023-05-09 20:20:57.232397
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278518).
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 agm005278518
data_agm005278518
_cell_length_a 8.41681
_cell_length_b 6.52870
_cell_length_c 8.64449
_cell_angle_alpha 61.66840
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 418.12188
_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 0.00068 0.75127 0.00096 1.00000
Na2 Na 0.50068 0.24873 0.49904 1.00000
Na3 Na 0.99932 0.24873 0.99904 1.00000
Na4 Na 0.49932 0.75127 0.50096 1.00000
Na5 Na 0.49479 0.75251 0.87922 1.00000
Na6 Na 0.99479 0.24749 0.62078 1.00000
Na7 Na 0.50521 0.24749 0.12078 1.00000
Na8 Na 0.00521 0.75251 0.37922 1.00000
Na9 Na 0.70314 0.25135 0.81588 1.00000
Na10 Na 0.20314 0.74865 0.68412 1.00000
Na11 Na 0.29686 0.74865 0.18412 1.00000
Na12 Na 0.79686 0.25135 0.31588 1.00000
Al1 Al 0.81803 0.76930 0.68566 1.00000
Al2 Al 0.31803 0.23070 0.81434 1.00000
Al3 Al 0.18197 0.23070 0.31434 1.00000
Al4 Al 0.68197 0.76930 0.18566 1.00000
N1 N 0.94585 0.54338 0.71093 1.00000
N2 N 0.44585 0.45662 0.78907 1.00000
N3 N 0.05415 0.45662 0.28907 1.00000
N4 N 0.55415 0.54338 0.21093 1.00000
N5 N 0.71624 0.01799 0.65944 1.00000
N6 N 0.21624 0.98201 0.84056 1.00000
N7 N 0.28376 0.98201 0.34056 1.00000
N8 N 0.78376 0.01799 0.15944 1.00000
