Na4I3N2
Alexandria ALEXAlex-ID: agm005649992 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_350_spg15
Na NaI NaN3
2023-06-30 20:49:41.787885
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649992).
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 agm005649992
data_agm005649992
_cell_length_a 8.87622
_cell_length_b 8.68351
_cell_length_c 8.45907
_cell_angle_alpha 120.88148
_cell_angle_beta 90.01581
_cell_angle_gamma 90.00027
_cell_volume 559.56451
_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 0.46449 0.71192 0.88976 1.00000
Na2 Na 0.03551 0.82215 0.11024 1.00000
Na3 Na 0.53551 0.28808 0.11024 1.00000
Na4 Na 0.96449 0.17785 0.88976 1.00000
Na5 Na 0.85574 0.67328 0.43063 1.00000
Na6 Na 0.64426 0.24265 0.56937 1.00000
Na7 Na 0.14426 0.32672 0.56937 1.00000
Na8 Na 0.35574 0.75735 0.43063 1.00000
I1 I 0.12541 0.75061 0.72361 1.00000
I2 I 0.37459 0.02700 0.27639 1.00000
I3 I 0.87459 0.24939 0.27639 1.00000
I4 I 0.62541 0.97300 0.72361 1.00000
I5 I 0.75000 0.54873 0.00000 1.00000
I6 I 0.25000 0.45127 1.00000 1.00000
N1 N 0.49029 0.50721 0.43481 1.00000
N2 N 0.00971 0.07240 0.56519 1.00000
N3 N 0.50971 0.49279 0.56519 1.00000
N4 N 0.99029 0.92760 0.43481 1.00000
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