CsTlInCl6
Alexandria ALEXAlex-ID: agm005100010 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
TlCl2 CsInCl4
2022-08-12 19:33:54.391901
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100010).
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 agm005100010
data_agm005100010
_cell_length_a 7.18648
_cell_length_b 7.18628
_cell_length_c 7.55538
_cell_angle_alpha 89.99785
_cell_angle_beta 89.99467
_cell_angle_gamma 59.99668
_cell_volume 337.90333
_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 0.99998 0.00000 0.99997 1.00000
Tl1 Tl 0.66664 0.66669 0.50000 1.00000
In1 In 0.33329 0.33332 0.50001 1.00000
Cl1 Cl 0.03323 0.36017 0.29891 1.00000
Cl2 Cl 0.36017 0.03327 0.70106 1.00000
Cl3 Cl 0.60653 0.36021 0.70108 1.00000
Cl4 Cl 0.03322 0.60657 0.70106 1.00000
Cl5 Cl 0.36015 0.60658 0.29890 1.00000
Cl6 Cl 0.60656 0.03324 0.29891 1.00000
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