K2TlSbI6
Alexandria ALEXAlex-ID: agm059337084 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_306_spg1
KTlI2 K3Sb2I9 TlI
2024-11-07 20:12:58.186026
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm059337084).
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 agm059337084
data_agm059337084
_cell_length_a 9.02005
_cell_length_b 8.33706
_cell_length_c 14.71891
_cell_angle_alpha 55.99277
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 917.56143
_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 0.40349 0.78925 0.74936 1.00000
K2 K 0.09651 0.78925 0.24936 1.00000
K3 K 0.59651 0.21075 0.25064 1.00000
K4 K 0.90349 0.21075 0.75064 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.00000 0.50000 1.00000
Sb1 Sb 0.50000 0.50000 0.50000 1.00000
Sb2 Sb 0.00000 0.50000 0.00000 1.00000
I1 I 0.17393 0.86178 0.93749 1.00000
I2 I 0.32607 0.86178 0.43749 1.00000
I3 I 0.82607 0.13822 0.06251 1.00000
I4 I 0.67393 0.13822 0.56251 1.00000
I5 I 0.20949 0.27132 0.56545 1.00000
I6 I 0.29051 0.27132 0.06545 1.00000
I7 I 0.79051 0.72868 0.43455 1.00000
I8 I 0.70949 0.72868 0.93455 1.00000
I9 I 0.04043 0.60034 0.76748 1.00000
I10 I 0.45957 0.60034 0.26748 1.00000
I11 I 0.95957 0.39966 0.23252 1.00000
I12 I 0.54043 0.39966 0.73252 1.00000
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