K2Tl3Cl5
Alexandria ALEXAlex-ID: agm045492242 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5_230_spg12
KTl3Cl4 K3TlCl4
2024-11-07 03:44:29.865728
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045492242).
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 agm045492242
data_agm045492242
_cell_length_a 7.90254
_cell_length_b 7.90254
_cell_length_c 11.21215
_cell_angle_alpha 61.80151
_cell_angle_beta 61.80151
_cell_angle_gamma 33.50930
_cell_volume 336.21553
_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 0.40064 0.40064 0.90158 1.00000
K2 K 0.59936 0.59936 0.09842 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
Tl2 Tl 0.20099 0.20099 0.70219 1.00000
Tl3 Tl 0.79901 0.79901 0.29781 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.59686 0.59686 0.60672 1.00000
Cl3 Cl 0.40314 0.40314 0.39328 1.00000
Cl4 Cl 0.80126 0.80126 0.80724 1.00000
Cl5 Cl 0.19874 0.19874 0.19276 1.00000
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