BaTcF5
Alexandria ALEXAlex-ID: agm005754448 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_459_spg15
BaTcF6 Tc BaF2
2023-07-14 05:15:34.077899
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754448).
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 agm005754448
data_agm005754448
_cell_length_a 6.19399
_cell_length_b 6.19399
_cell_length_c 10.02513
_cell_angle_alpha 58.50370
_cell_angle_beta 58.50371
_cell_angle_gamma 69.94326
_cell_volume 278.33937
_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
Ba1 Ba 0.20167 0.29833 0.25000 1.00000
Ba2 Ba 0.79833 0.70167 0.75000 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Tc2 Tc 0.50000 0.50000 0.50000 1.00000
F1 F 0.08208 0.12634 0.11197 1.00000
F2 F 0.24871 0.82527 0.47679 1.00000
F3 F 0.62634 0.58208 0.61197 1.00000
F4 F 0.80273 0.69727 0.25000 1.00000
F5 F 0.67473 0.25129 0.02321 1.00000
F6 F 0.32527 0.74871 0.97679 1.00000
F7 F 0.19727 0.30273 0.75000 1.00000
F8 F 0.37366 0.41792 0.38803 1.00000
F9 F 0.75129 0.17473 0.52321 1.00000
F10 F 0.91792 0.87366 0.88803 1.00000
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