TlCuI2
Alexandria ALEXAlex-ID: agm005698488 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7427_spg19
Cu3I4 Cu TlI
2023-07-15 12:50:03.413016
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698488).
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 agm005698488
data_agm005698488
_cell_length_a 4.32601
_cell_length_b 7.69061
_cell_length_c 17.15279
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 570.66784
_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 0.75000 0.00817 0.66863 1.00000
Tl2 Tl 0.25000 0.99183 0.33137 1.00000
Tl3 Tl 0.75000 0.50817 0.83137 1.00000
Tl4 Tl 0.25000 0.49183 0.16863 1.00000
Cu1 Cu 0.75000 0.91697 0.03165 1.00000
Cu2 Cu 0.75000 0.41697 0.46835 1.00000
Cu3 Cu 0.25000 0.08303 0.96835 1.00000
Cu4 Cu 0.25000 0.58303 0.53165 1.00000
I1 I 0.25000 0.66270 0.68429 1.00000
I2 I 0.75000 0.33730 0.31571 1.00000
I3 I 0.25000 0.16270 0.81571 1.00000
I4 I 0.75000 0.83730 0.18429 1.00000
I5 I 0.25000 0.24351 0.52173 1.00000
I6 I 0.75000 0.25649 0.02173 1.00000
I7 I 0.25000 0.74351 0.97827 1.00000
I8 I 0.75000 0.75649 0.47827 1.00000
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