KTlI4
Alexandria ALEXAlex-ID: agm005793073 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1440_spg15
KI3 TlI
2023-08-05 03:53:12.706110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005793073).
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 agm005793073
data_agm005793073
_cell_length_a 7.75620
_cell_length_b 7.75620
_cell_length_c 11.28693
_cell_angle_alpha 84.13388
_cell_angle_beta 84.13385
_cell_angle_gamma 76.67744
_cell_volume 655.09975
_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 0.00000 0.50000 0.50000 1.00000
K2 K 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.14143 0.85857 0.75000 1.00000
Tl2 Tl 0.85857 0.14143 0.25000 1.00000
I1 I 0.81886 0.78843 0.23551 1.00000
I2 I 0.34189 0.71648 0.54432 1.00000
I3 I 0.65811 0.28352 0.45568 1.00000
I4 I 0.78843 0.81886 0.73551 1.00000
I5 I 0.21157 0.18114 0.26449 1.00000
I6 I 0.28352 0.65811 0.95568 1.00000
I7 I 0.71648 0.34189 0.04432 1.00000
I8 I 0.18114 0.21157 0.76449 1.00000
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