TcPbF5
Alexandria ALEXAlex-ID: agm005754437 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_294_spg9
TcPb2F8 TcPbF6 Tc
2023-07-14 05:41:52.170012
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754437).
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 agm005754437
data_agm005754437
_cell_length_a 6.03681
_cell_length_b 6.03682
_cell_length_c 9.65801
_cell_angle_alpha 57.97744
_cell_angle_beta 57.97745
_cell_angle_gamma 72.31711
_cell_volume 252.88114
_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 0.00000 0.00000 0.00000 1.00000
Tc2 Tc 0.50000 0.50000 0.50000 1.00000
Pb1 Pb 0.21475 0.28525 0.25000 1.00000
Pb2 Pb 0.78525 0.71475 0.75000 1.00000
F1 F 0.09763 0.11739 0.11619 1.00000
F2 F 0.24487 0.82490 0.47074 1.00000
F3 F 0.61739 0.59764 0.61619 1.00000
F4 F 0.83603 0.66397 0.25000 1.00000
F5 F 0.67510 0.25513 0.02925 1.00000
F6 F 0.32490 0.74487 0.97075 1.00000
F7 F 0.16397 0.33603 0.75000 1.00000
F8 F 0.38261 0.40236 0.38381 1.00000
F9 F 0.75513 0.17510 0.52926 1.00000
F10 F 0.90237 0.88261 0.88381 1.00000
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