Cs(K3Tl)2
Alexandria ALEXAlex-ID: agm005704791 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_712_spg71
CsK2 K10Tl7 K
2023-07-12 20:38:26.063675
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704791).
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 agm005704791
data_agm005704791
_cell_length_a 11.17141
_cell_length_b 11.17141
_cell_length_c 11.17141
_cell_angle_alpha 102.26005
_cell_angle_beta 113.57236
_cell_angle_gamma 112.81420
_cell_volume 1060.67316
_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
Cs1 Cs 0.00000 0.50000 0.50000 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
K1 K 0.48214 0.28887 0.19327 1.00000
K2 K 0.51786 0.71113 0.80673 1.00000
K3 K 0.90440 0.71113 0.19327 1.00000
K4 K 0.09560 0.28887 0.80673 1.00000
K5 K 0.23366 0.75823 0.99189 1.00000
K6 K 0.76634 0.24177 0.00811 1.00000
K7 K 0.76634 0.75823 0.52458 1.00000
K8 K 0.23366 0.24177 0.47542 1.00000
K9 K 0.30761 0.99397 0.68636 1.00000
K10 K 0.69239 0.00603 0.31364 1.00000
K11 K 0.69239 0.37874 0.68636 1.00000
K12 K 0.30761 0.62126 0.31364 1.00000
Tl1 Tl 0.50000 0.39103 0.89103 1.00000
Tl2 Tl 0.50000 0.60897 0.10897 1.00000
Tl3 Tl 0.37078 1.00000 0.37078 1.00000
Tl4 Tl 0.62922 0.00000 0.62922 1.00000
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