La6Tc2Br3F
Alexandria ALEXAlex-ID: agm004596551 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_196_spg12
La4Tc La3TcBr3 LaF3 Tc
2022-06-27 10:36:09.611625
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004596551).
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 agm004596551
data_agm004596551
_cell_length_a 4.18962
_cell_length_b 9.27985
_cell_length_c 9.95578
_cell_angle_alpha 112.65805
_cell_angle_beta 102.14646
_cell_angle_gamma 90.00000
_cell_volume 347.78834
_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 0.35625 0.90026 0.71250 1.00000
La2 La 0.67956 0.55603 0.35913 1.00000
La3 La 0.64375 0.09974 0.28750 1.00000
La4 La 0.01195 0.23521 0.02389 1.00000
La5 La 0.98805 0.76479 0.97611 1.00000
La6 La 0.32044 0.44397 0.64087 1.00000
Tc1 Tc 0.85633 0.68953 0.71266 1.00000
Tc2 Tc 0.14367 0.31047 0.28734 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.82305 0.16845 0.64609 1.00000
Br3 Br 0.17695 0.83155 0.35391 1.00000
F1 F 0.50000 0.00000 0.00000 1.00000
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