La8Tc3I4Cl
Alexandria ALEXAlex-ID: agm004736660 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_65_spg12
La4Tc La3TcCl3 La3TcI3 Tc
2023-02-03 12:12:55.141776
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736660).
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 agm004736660
data_agm004736660
_cell_length_a 8.62388
_cell_length_b 9.54484
_cell_length_c 8.62408
_cell_angle_alpha 116.86616
_cell_angle_beta 119.99924
_cell_angle_gamma 90.00000
_cell_volume 524.44171
_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
La1 La 0.24085 0.68416 0.94347 1.00000
La2 La 0.24066 0.68404 0.48131 1.00000
La3 La 0.26722 0.30182 0.53444 1.00000
La4 La 0.70262 0.68416 0.94347 1.00000
La5 La 0.29738 0.31584 0.05653 1.00000
La6 La 0.73278 0.69818 0.46556 1.00000
La7 La 0.75934 0.31596 0.51869 1.00000
La8 La 0.75915 0.31584 0.05653 1.00000
Tc1 Tc 0.50000 0.50000 0.00000 1.00000
Tc2 Tc 0.50000 0.50000 0.50000 1.00000
Tc3 Tc 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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