YThF7
Alexandria ALEXAlex-ID: agm024161287 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_7_spg14
ThF4 YF3
2024-12-05 05:21:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024161287).
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 agm024161287
data_agm024161287
_cell_length_a 9.62714
_cell_length_b 6.11309
_cell_length_c 12.71368
_cell_angle_alpha 90.00000
_cell_angle_beta 118.47261
_cell_angle_gamma 90.00000
_cell_volume 657.71969
_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
Y1 Y 0.27251 0.25389 0.54368 1.00000
Y2 Y 0.72749 0.75389 0.95632 1.00000
Y3 Y 0.72749 0.74611 0.45632 1.00000
Y4 Y 0.27251 0.24611 0.04368 1.00000
Th1 Th 0.80663 0.25270 0.73275 1.00000
Th2 Th 0.19337 0.75270 0.76725 1.00000
Th3 Th 0.19337 0.74730 0.26725 1.00000
Th4 Th 0.80663 0.24730 0.23275 1.00000
F1 F 0.71640 0.51659 0.08168 1.00000
F2 F 0.28360 0.01659 0.41832 1.00000
F3 F 0.28360 0.48341 0.91832 1.00000
F4 F 0.71640 0.98341 0.58168 1.00000
F5 F 0.27745 0.54467 0.44249 1.00000
F6 F 0.72255 0.04467 0.05751 1.00000
F7 F 0.72255 0.45533 0.55751 1.00000
F8 F 0.27745 0.95533 0.94249 1.00000
F9 F 0.53049 0.23820 0.14466 1.00000
F10 F 0.46951 0.73820 0.35534 1.00000
F11 F 0.46951 0.76180 0.85534 1.00000
F12 F 0.53049 0.26180 0.64466 1.00000
F13 F 0.01467 0.24183 0.93174 1.00000
F14 F 0.98533 0.74183 0.56826 1.00000
F15 F 0.98533 0.75817 0.06826 1.00000
F16 F 0.01467 0.25817 0.43174 1.00000
F17 F 0.73854 0.00516 0.34050 1.00000
F18 F 0.26146 0.50516 0.15950 1.00000
F19 F 0.26146 0.99484 0.65950 1.00000
F20 F 0.73854 0.49484 0.84050 1.00000
F21 F 0.74791 0.97328 0.82594 1.00000
F22 F 0.25209 0.47328 0.67406 1.00000
F23 F 0.25209 0.02672 0.17406 1.00000
F24 F 0.74791 0.52672 0.32594 1.00000
F25 F 0.97946 0.55897 0.76255 1.00000
F26 F 0.02054 0.05897 0.73745 1.00000
F27 F 0.02054 0.44103 0.23745 1.00000
F28 F 0.97946 0.94103 0.26255 1.00000
