KFeI3
Alexandria ALEXAlex-ID: agm005252671 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_148_spg62
FeI2 KI
2023-05-08 02:11:38.247884
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005252671).
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 agm005252671
data_agm005252671
_cell_length_a 4.04670
_cell_length_b 9.74961
_cell_length_c 16.40327
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 647.16991
_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 0.75000 0.05900 0.67198 1.00000
K2 K 0.25000 0.94100 0.32802 1.00000
K3 K 0.75000 0.55900 0.82802 1.00000
K4 K 0.25000 0.44100 0.17198 1.00000
Fe1 Fe 0.75000 0.35167 0.45169 1.00000
Fe2 Fe 0.25000 0.64833 0.54831 1.00000
Fe3 Fe 0.75000 0.85167 0.04831 1.00000
Fe4 Fe 0.25000 0.14833 0.95169 1.00000
I1 I 0.25000 0.01427 0.08727 1.00000
I2 I 0.75000 0.98573 0.91273 1.00000
I3 I 0.25000 0.51427 0.41273 1.00000
I4 I 0.75000 0.48573 0.58727 1.00000
I5 I 0.25000 0.18675 0.49940 1.00000
I6 I 0.75000 0.81325 0.50060 1.00000
I7 I 0.25000 0.68675 0.00060 1.00000
I8 I 0.75000 0.31325 0.99940 1.00000
I9 I 0.75000 0.23757 0.30162 1.00000
I10 I 0.25000 0.76243 0.69838 1.00000
I11 I 0.75000 0.73757 0.19838 1.00000
I12 I 0.25000 0.26243 0.80162 1.00000
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