Ba4Tl3I
Alexandria ALEXAlex-ID: agm005961590 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_88_spg166
Ba5TlI5 Ba5(TlI)2 BaTl
2023-09-26 02:53:09.794641
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961590).
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 agm005961590
data_agm005961590
_cell_length_a 6.09565
_cell_length_b 6.09565
_cell_length_c 10.73631
_cell_angle_alpha 73.50807
_cell_angle_beta 73.50807
_cell_angle_gamma 60.00000
_cell_volume 326.39389
_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
I1 I 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.24389 0.24389 0.26834 1.00000
Tl2 Tl 0.75611 0.75611 0.73166 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Ba1 Ba 0.87524 0.87524 0.37429 1.00000
Ba2 Ba 0.37677 0.37677 0.86970 1.00000
Ba3 Ba 0.12476 0.12476 0.62571 1.00000
Ba4 Ba 0.62323 0.62323 0.13030 1.00000
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