TaTlI5
Alexandria ALEXAlex-ID: agm005755312 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_339_spg15
Ta3I7 TlI TaI5
2023-07-14 07:40:29.502821
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755312).
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 agm005755312
data_agm005755312
_cell_length_a 9.36042
_cell_length_b 9.36042
_cell_length_c 11.79351
_cell_angle_alpha 79.29761
_cell_angle_beta 120.13714
_cell_angle_gamma 126.97040
_cell_volume 703.79507
_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
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.81191 0.56191 0.25000 1.00000
Tl2 Tl 0.18809 0.43809 0.75000 1.00000
I1 I 0.77319 0.90381 0.12310 1.00000
I2 I 0.16699 0.90147 0.51748 1.00000
I3 I 0.71929 0.34991 0.62310 1.00000
I4 I 0.36871 0.11871 0.25000 1.00000
I5 I 0.88398 0.64951 0.98252 1.00000
I6 I 0.11602 0.35049 0.01748 1.00000
I7 I 0.63129 0.88129 0.75000 1.00000
I8 I 0.28071 0.65009 0.37690 1.00000
I9 I 0.83301 0.09853 0.48252 1.00000
I10 I 0.22681 0.09619 0.87690 1.00000
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