NaFe2N3
Alexandria ALEXAlex-ID: agm005690193 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2211_spg63
Na2Fe2N3 FeN NaN3
2023-08-23 21:11:18.171784
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690193).
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 agm005690193
data_agm005690193
_cell_length_a 4.72202
_cell_length_b 6.20673
_cell_length_c 5.85015
_cell_angle_alpha 122.03766
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 145.34476
_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 0.75000 0.27135 0.54271 1.00000
Na2 Na 0.25000 0.72865 0.45729 1.00000
Fe1 Fe 0.50000 0.19380 0.00000 1.00000
Fe2 Fe 0.50000 0.80620 1.00000 1.00000
Fe3 Fe 0.00000 0.80620 1.00000 1.00000
Fe4 Fe 0.00000 0.19380 0.00000 1.00000
N1 N 0.25000 0.53573 0.86583 1.00000
N2 N 0.75000 0.46427 0.13417 1.00000
N3 N 0.75000 0.66989 0.13417 1.00000
N4 N 0.25000 0.33011 0.86583 1.00000
N5 N 0.25000 0.08795 0.17590 1.00000
N6 N 0.75000 0.91205 0.82410 1.00000
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