Tc(ICl)2
Alexandria ALEXAlex-ID: agm005960482 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_312_spg71
TcI4 I TcCl3
2023-08-03 13:33:35.458581
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005960482).
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 agm005960482
data_agm005960482
_cell_length_a 7.17779
_cell_length_b 7.65836
_cell_length_c 7.65836
_cell_angle_alpha 68.54567
_cell_angle_beta 62.05496
_cell_angle_gamma 62.05497
_cell_volume 322.71725
_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
Tc1 Tc 0.30498 1.00000 0.00000 1.00000
Tc2 Tc 0.69502 0.00000 1.00000 1.00000
I1 I 0.17217 0.82783 0.82783 1.00000
I2 I 0.82783 0.17217 0.17217 1.00000
I3 I 0.71759 0.78241 0.78241 1.00000
I4 I 0.28241 0.21759 0.21759 1.00000
Cl1 Cl 0.28341 0.73192 0.26808 1.00000
Cl2 Cl 0.28341 0.26808 0.73192 1.00000
Cl3 Cl 0.71659 0.73192 0.26808 1.00000
Cl4 Cl 0.71659 0.26808 0.73192 1.00000
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