KN2ClF8
Alexandria ALEXAlex-ID: agm004875673 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_867_spg12
KClF4 NF3 N2
2023-01-01 22:25:44.098696
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875673).
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 agm004875673
data_agm004875673
_cell_length_a 5.71950
_cell_length_b 7.26558
_cell_length_c 7.31102
_cell_angle_alpha 50.63691
_cell_angle_beta 66.97354
_cell_angle_gamma 66.82117
_cell_volume 211.60658
_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
K1 K 0.50000 0.50000 0.50000 1.00000
N1 N 0.25163 0.25152 0.24523 1.00000
N2 N 0.74837 0.74848 0.75477 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
F1 F 0.85924 0.56662 0.71491 1.00000
F2 F 0.68913 0.61645 0.00529 1.00000
F3 F 0.14076 0.43338 0.28509 1.00000
F4 F 0.31087 0.38355 0.99471 1.00000
F5 F 0.71663 0.88237 0.23364 1.00000
F6 F 0.28337 0.11763 0.76636 1.00000
F7 F 0.16736 0.88237 0.23364 1.00000
F8 F 0.83264 0.11763 0.76636 1.00000
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