FeN3ClO3
Alexandria ALEXAlex-ID: agm005264777 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3_61_spg186
N2Cl NO2 N2O Fe2O3
2023-05-07 07:55:24.313899
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264777).
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 agm005264777
data_agm005264777
_cell_length_a 7.69381
_cell_length_b 7.69381
_cell_length_c 6.27365
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 321.61312
_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
Fe1 Fe 0.33333 0.66667 0.78821 1.00000
Fe2 Fe 0.66667 0.33333 0.28821 1.00000
N1 N 0.79461 0.20539 0.18380 1.00000
N2 N 0.58922 0.79461 0.68380 1.00000
N3 N 0.20539 0.79461 0.68380 1.00000
N4 N 0.41078 0.20539 0.18380 1.00000
N5 N 0.79461 0.58922 0.18380 1.00000
N6 N 0.20539 0.41078 0.68380 1.00000
Cl1 Cl 0.33333 0.66667 0.15066 1.00000
Cl2 Cl 0.66667 0.33333 0.65066 1.00000
O1 O 0.86143 0.13857 0.06164 1.00000
O2 O 0.13857 0.27715 0.56164 1.00000
O3 O 0.13857 0.86143 0.56164 1.00000
O4 O 0.27715 0.13857 0.06164 1.00000
O5 O 0.72285 0.86143 0.56164 1.00000
O6 O 0.86143 0.72285 0.06164 1.00000
Get direct link