Na(TlCl2)4
Alexandria ALEXAlex-ID: agm097905271 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1757_spg8
NaTlCl3 Tl2Cl3 TlCl2
2025-06-17 00:47:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097905271).
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 agm097905271
data_agm097905271
_cell_length_a 5.07747
_cell_length_b 10.25344
_cell_length_c 9.18568
_cell_angle_alpha 70.26891
_cell_angle_beta 78.82574
_cell_angle_gamma 98.87355
_cell_volume 428.93111
_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
Na1 Na 0.70462 0.10136 0.08613 1.00000
Tl1 Tl 0.00762 0.81011 0.97467 1.00000
Tl2 Tl 0.39060 0.46216 0.91695 1.00000
Tl3 Tl 0.13345 0.59941 0.43945 1.00000
Tl4 Tl 0.79698 0.97983 0.51864 1.00000
Cl1 Cl 0.20115 0.16644 0.16788 1.00000
Cl2 Cl 0.91854 0.53666 0.13673 1.00000
Cl3 Cl 0.12767 0.77044 0.67946 1.00000
Cl4 Cl 0.61440 0.28191 0.60424 1.00000
Cl5 Cl 0.74836 0.80796 0.30382 1.00000
Cl6 Cl 0.40575 0.23845 0.44103 1.00000
Cl7 Cl 0.89829 0.33831 0.79960 1.00000
Cl8 Cl 0.55255 0.90697 0.93140 1.00000
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