CsNaIF6
Alexandria ALEXAlex-ID: agm005097366 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_310_spg1
CsIF6 CsIF4 NaF
2022-12-15 08:43:46.682375
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005097366).
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 agm005097366
data_agm005097366
_cell_length_a 5.46510
_cell_length_b 6.36055
_cell_length_c 5.99721
_cell_angle_alpha 90.60730
_cell_angle_beta 89.07385
_cell_angle_gamma 64.23680
_cell_volume 187.68691
_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 0.02665 0.97527 0.98344 1.00000
Na1 Na 0.66548 0.68483 0.49277 1.00000
I1 I 0.35048 0.31270 0.49008 1.00000
F1 F 0.01997 0.39419 0.28166 1.00000
F2 F 0.51514 0.02035 0.70781 1.00000
F3 F 0.58506 0.40207 0.70279 1.00000
F4 F 0.04797 0.56183 0.70871 1.00000
F5 F 0.29033 0.63995 0.36389 1.00000
F6 F 0.49869 0.00887 0.26876 1.00000
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