K2IrI6
Alexandria ALEXAlex-ID: agm070956754 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_5874_spg212
KI3 IrI3 KI
2024-08-06 23:27:41.268404
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070956754).
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 agm070956754
data_agm070956754
_cell_length_a 11.24169
_cell_length_b 11.24169
_cell_length_c 11.24169
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1420.67618
_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 0.40384 0.40384 0.40384 1.00000
K2 K 0.09616 0.59616 0.90384 1.00000
K3 K 0.59616 0.90384 0.09616 1.00000
K4 K 0.90384 0.09616 0.59616 1.00000
K5 K 0.65384 0.15384 0.34616 1.00000
K6 K 0.84616 0.84616 0.84616 1.00000
K7 K 0.15384 0.34616 0.65384 1.00000
K8 K 0.34616 0.65384 0.15384 1.00000
Ir1 Ir 0.62500 0.62500 0.62500 1.00000
Ir2 Ir 0.87500 0.37500 0.12500 1.00000
Ir3 Ir 0.37500 0.12500 0.87500 1.00000
Ir4 Ir 0.12500 0.87500 0.37500 1.00000
I1 I 0.86573 0.62349 0.62916 1.00000
I2 I 0.63427 0.37651 0.12916 1.00000
I3 I 0.13427 0.12349 0.87084 1.00000
I4 I 0.36573 0.87651 0.37084 1.00000
I5 I 0.62916 0.86573 0.62349 1.00000
I6 I 0.12916 0.63427 0.37651 1.00000
I7 I 0.87084 0.13427 0.12349 1.00000
I8 I 0.37084 0.36573 0.87651 1.00000
I9 I 0.62349 0.62916 0.86573 1.00000
I10 I 0.37651 0.12916 0.63427 1.00000
I11 I 0.12349 0.87084 0.13427 1.00000
I12 I 0.87651 0.37084 0.36573 1.00000
I13 I 0.87349 0.61573 0.12084 1.00000
I14 I 0.62651 0.38427 0.62084 1.00000
I15 I 0.37349 0.88427 0.87916 1.00000
I16 I 0.12651 0.11573 0.37916 1.00000
I17 I 0.11573 0.37916 0.12651 1.00000
I18 I 0.88427 0.87916 0.37349 1.00000
I19 I 0.38427 0.62084 0.62651 1.00000
I20 I 0.61573 0.12084 0.87349 1.00000
I21 I 0.87916 0.37349 0.88427 1.00000
I22 I 0.37916 0.12651 0.11573 1.00000
I23 I 0.12084 0.87349 0.61573 1.00000
I24 I 0.62084 0.62651 0.38427 1.00000
