TlAsI4
Alexandria ALEXAlex-ID: agm003736652 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1119_spg15
AsI3 TlI
2022-04-18 07:18:06.011111
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003736652).
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 agm003736652
data_agm003736652
_cell_length_a 8.30765
_cell_length_b 7.69474
_cell_length_c 10.38644
_cell_angle_alpha 105.45026
_cell_angle_beta 107.67284
_cell_angle_gamma 105.07589
_cell_volume 566.17345
_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
Tl1 Tl 0.42869 0.67869 0.35739 1.00000
Tl2 Tl 0.57131 0.32131 0.64261 1.00000
As1 As 0.07653 0.82653 0.65306 1.00000
As2 As 0.92347 0.17347 0.34694 1.00000
I1 I 0.01951 0.27600 0.14724 1.00000
I2 I 0.62773 0.87125 0.14724 1.00000
I3 I 0.26903 0.55976 0.61424 1.00000
I4 I 0.73097 0.44024 0.38576 1.00000
I5 I 0.15479 0.94552 0.38576 1.00000
I6 I 0.37227 0.12875 0.85276 1.00000
I7 I 0.84521 0.05448 0.61424 1.00000
I8 I 0.98049 0.72400 0.85276 1.00000
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