Cs(NF3)2
Alexandria ALEXAlex-ID: agm005687740 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2874_spg15
CsNF NF3 CsF
2023-07-12 23:40:28.282652
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687740).
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 agm005687740
data_agm005687740
_cell_length_a 8.00824
_cell_length_b 8.99650
_cell_length_c 8.00824
_cell_angle_alpha 53.43066
_cell_angle_beta 67.85198
_cell_angle_gamma 53.43066
_cell_volume 371.93955
_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
Cs1 Cs 0.96278 0.75000 0.03722 1.00000
Cs2 Cs 0.03722 0.25000 0.96278 1.00000
N1 N 0.44236 0.61357 0.32823 1.00000
N2 N 0.67177 0.88643 0.55764 1.00000
N3 N 0.55764 0.38643 0.67177 1.00000
N4 N 0.32823 0.11357 0.44236 1.00000
F1 F 0.27618 0.26543 0.48662 1.00000
F2 F 0.51338 0.23457 0.72382 1.00000
F3 F 0.72382 0.73457 0.51338 1.00000
F4 F 0.48662 0.76543 0.27618 1.00000
F5 F 0.24656 0.99111 0.61400 1.00000
F6 F 0.38600 0.50889 0.75344 1.00000
F7 F 0.75344 0.00889 0.38600 1.00000
F8 F 0.61400 0.49111 0.24656 1.00000
F9 F 0.26060 0.78815 0.10926 1.00000
F10 F 0.89074 0.71185 0.73940 1.00000
F11 F 0.73940 0.21185 0.89074 1.00000
F12 F 0.10926 0.28815 0.26060 1.00000
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