K2H3I
Alexandria ALEXAlex-ID: agm005697103 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1842_spg70
KH7 KH KI
2023-07-09 23:56:10.336306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697103).
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 agm005697103
data_agm005697103
_cell_length_a 7.56055
_cell_length_b 10.41617
_cell_length_c 10.01899
_cell_angle_alpha 82.12723
_cell_angle_beta 67.83231
_cell_angle_gamma 68.72011
_cell_volume 680.87468
_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 0.90994 0.50001 0.18010 1.00000
K2 K 0.15995 0.00001 0.68010 1.00000
K3 K 0.84006 0.99999 0.31990 1.00000
K4 K 0.59005 0.49999 0.81990 1.00000
K5 K 0.34857 0.00001 0.30286 1.00000
K6 K 0.65143 0.99999 0.69714 1.00000
K7 K 0.40143 0.49999 0.19714 1.00000
K8 K 0.09857 0.50001 0.80286 1.00000
H1 H 0.19450 0.79473 0.15760 1.00000
H2 H 0.14684 0.20527 0.84239 1.00000
H3 H 0.01078 0.79472 0.84239 1.00000
H4 H 0.64790 0.20528 0.15761 1.00000
H5 H 0.55550 0.70527 0.34240 1.00000
H6 H 0.60316 0.29473 0.65761 1.00000
H7 H 0.73922 0.70528 0.65761 1.00000
H8 H 0.46946 0.06108 0.50000 1.00000
H9 H 0.71946 0.56108 1.00000 1.00000
H10 H 0.28054 0.43892 0.00000 1.00000
H11 H 0.03054 0.93892 0.50000 1.00000
H12 H 0.10210 0.29472 0.34239 1.00000
I1 I 0.64692 0.70614 0.50000 1.00000
I2 I 0.10308 0.79386 1.00000 1.00000
I3 I 0.85307 0.29386 0.50000 1.00000
I4 I 0.89693 0.20614 0.00000 1.00000
