YThF7
Alexandria ALEXAlex-ID: agm024213050 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_8_spg4
ThF4 YF3
2024-12-18 02:12:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024213050).
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 agm024213050
data_agm024213050
_cell_length_a 6.33008
_cell_length_b 6.18547
_cell_length_c 8.66177
_cell_angle_alpha 90.00000
_cell_angle_beta 101.62654
_cell_angle_gamma 90.00000
_cell_volume 332.18850
_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 0.81314 0.75000 0.22680 1.00000
Y2 Y 0.18686 0.25000 0.77320 1.00000
Th1 Th 0.66071 0.75000 0.69555 1.00000
Th2 Th 0.33929 0.25000 0.30445 1.00000
F1 F 0.50000 0.50000 0.50000 1.00000
F2 F 0.50000 0.00000 0.50000 1.00000
F3 F 0.92055 0.01402 0.75322 1.00000
F4 F 0.07945 0.51402 0.24678 1.00000
F5 F 0.92055 0.48598 0.75322 1.00000
F6 F 0.07945 0.98598 0.24678 1.00000
F7 F 0.42288 0.51453 0.78897 1.00000
F8 F 0.57712 0.01453 0.21103 1.00000
F9 F 0.77286 0.75000 0.96997 1.00000
F10 F 0.22714 0.25000 0.03003 1.00000
F11 F 0.85025 0.75000 0.48442 1.00000
F12 F 0.14975 0.25000 0.51558 1.00000
F13 F 0.42288 0.98547 0.78897 1.00000
F14 F 0.57712 0.48547 0.21103 1.00000
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