K2Mo(I2F)2
Alexandria ALEXAlex-ID: agm004565784 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_241_spg12
MoI2 KI3 MoF3 KI
2022-06-19 14:27:40.528884
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565784).
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 agm004565784
data_agm004565784
_cell_length_a 7.30688
_cell_length_b 7.24997
_cell_length_c 7.24997
_cell_angle_alpha 69.93513
_cell_angle_beta 99.56889
_cell_angle_gamma 99.56889
_cell_volume 353.25411
_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 0.37020 0.65657 0.65657 1.00000
K2 K 0.62980 0.34343 0.34343 1.00000
Mo1 Mo 0.50000 0.00000 0.00000 1.00000
I1 I 0.24437 0.65871 0.13914 1.00000
I2 I 0.75563 0.86086 0.34129 1.00000
I3 I 0.75563 0.34129 0.86086 1.00000
I4 I 0.24437 0.13914 0.65871 1.00000
F1 F 0.39792 0.14132 0.14132 1.00000
F2 F 0.60208 0.85868 0.85868 1.00000
Get direct link