Tb2ScF9
Alexandria ALEXAlex-ID: agm102020673 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_487_spg147
ScF3 TbF3
2025-05-19 15:32:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm102020673).
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 agm102020673
data_agm102020673
_cell_length_a 4.15216
_cell_length_b 7.00077
_cell_length_c 6.80681
_cell_angle_alpha 58.27168
_cell_angle_beta 90.93628
_cell_angle_gamma 93.05122
_cell_volume 168.03780
_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
Tb1 Tb 0.02243 0.65485 0.75332 1.00000
Tb2 Tb 0.01199 0.32423 0.40176 1.00000
Sc1 Sc 0.10958 0.95771 0.08399 1.00000
F1 F 0.53122 0.74581 0.64516 1.00000
F2 F 0.00784 0.64709 0.41735 1.00000
F3 F 0.74563 0.41544 0.07962 1.00000
F4 F 0.12460 0.29776 0.85096 1.00000
F5 F 0.51845 0.30539 0.51217 1.00000
F6 F 0.60388 0.96457 0.08856 1.00000
F7 F 0.21971 0.65338 0.07902 1.00000
F8 F 0.10345 0.04477 0.33476 1.00000
F9 F 0.00123 0.98900 0.75333 1.00000
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