K(IF3)2
Alexandria ALEXAlex-ID: agm097242596 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_681_spg38
KIF6 I
2025-04-06 22:41:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097242596).
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 agm097242596
data_agm097242596
_cell_length_a 4.91116
_cell_length_b 4.89999
_cell_length_c 7.98008
_cell_angle_alpha 87.14765
_cell_angle_beta 98.85385
_cell_angle_gamma 89.79458
_cell_volume 189.50198
_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 0.37907 0.48666 0.38476 1.00000
I1 I 0.84644 0.12395 0.01049 1.00000
I2 I 0.93567 0.96014 0.64103 1.00000
F1 F 0.58831 0.43272 0.93948 1.00000
F2 F 0.54854 0.97695 0.48984 1.00000
F3 F 0.11636 0.84566 0.14369 1.00000
F4 F 0.92419 0.46430 0.61164 1.00000
F5 F 0.85817 0.27630 0.23871 1.00000
F6 F 0.30324 0.93332 0.79036 1.00000
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