LaThF7
Alexandria ALEXAlex-ID: agm024111275 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_8_spg4
ThF4 LaF3
2025-01-14 14:15:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024111275).
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 agm024111275
data_agm024111275
_cell_length_a 6.59764
_cell_length_b 6.32802
_cell_length_c 8.94507
_cell_angle_alpha 90.00000
_cell_angle_beta 103.04843
_cell_angle_gamma 90.00000
_cell_volume 363.81417
_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
La1 La 0.65070 0.29749 0.68620 1.00000
La2 La 0.34930 0.79749 0.31380 1.00000
Th1 Th 0.81586 0.29587 0.22543 1.00000
Th2 Th 0.18414 0.79587 0.77457 1.00000
F1 F 0.49638 0.05518 0.49585 1.00000
F2 F 0.50362 0.55518 0.50415 1.00000
F3 F 0.92173 0.56262 0.75599 1.00000
F4 F 0.07827 0.06262 0.24401 1.00000
F5 F 0.93072 0.04037 0.75498 1.00000
F6 F 0.06928 0.54037 0.24502 1.00000
F7 F 0.42811 0.04900 0.79188 1.00000
F8 F 0.57189 0.54900 0.20812 1.00000
F9 F 0.77091 0.29882 0.97034 1.00000
F10 F 0.22909 0.79882 0.02966 1.00000
F11 F 0.85820 0.29945 0.48069 1.00000
F12 F 0.14180 0.79945 0.51931 1.00000
F13 F 0.40983 0.52499 0.79051 1.00000
F14 F 0.59017 0.02499 0.20949 1.00000
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