SnNF3
Alexandria ALEXAlex-ID: agm005244974 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_3_spg155
SnF3 N2
2023-04-21 07:34:31.242383
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244974).
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
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# CIF generated by HEAS from Alexandria entry agm005244974
data_agm005244974
_cell_length_a 6.23635
_cell_length_b 6.23635
_cell_length_c 6.79093
_cell_angle_alpha 62.23371
_cell_angle_beta 62.23371
_cell_angle_gamma 60.03554
_cell_volume 192.86997
_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
Sn1 Sn 0.66580 0.66689 0.00105 1.00000
Sn2 Sn 0.33311 0.33420 0.99895 1.00000
N1 N 0.89497 0.89631 0.30767 1.00000
N2 N 0.10369 0.10503 0.69233 1.00000
F1 F 0.42649 0.42677 0.21616 1.00000
F2 F 0.57323 0.57351 0.78384 1.00000
F3 F 0.57238 0.07329 0.78384 1.00000
F4 F 0.92671 0.42762 0.21616 1.00000
F5 F 0.42548 0.92785 0.21618 1.00000
F6 F 0.07215 0.57452 0.78382 1.00000
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