TlCuAsI6
Alexandria ALEXAlex-ID: agm005098151 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_126_spg5
Cu3I4 I TlI AsI3
2022-12-14 23:40:32.665753
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005098151).
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
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# CIF generated by HEAS from Alexandria entry agm005098151
data_agm005098151
_cell_length_a 7.95296
_cell_length_b 7.31155
_cell_length_c 7.60498
_cell_angle_alpha 86.00331
_cell_angle_beta 82.77547
_cell_angle_gamma 56.82972
_cell_volume 367.21890
_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 0.02705 0.96878 0.01533 1.00000
Cu1 Cu 0.29597 0.33439 0.46120 1.00000
As1 As 0.67130 0.64829 0.51766 1.00000
I1 I 0.00650 0.35663 0.26567 1.00000
I2 I 0.36810 0.03546 0.72137 1.00000
I3 I 0.65234 0.37252 0.76803 1.00000
I4 I 0.98434 0.64914 0.67339 1.00000
I5 I 0.39247 0.61937 0.32153 1.00000
I6 I 0.60169 0.01546 0.25573 1.00000
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