ThScF7
Alexandria ALEXAlex-ID: agm024189699 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_8_spg4
ScF3 ThF4
2025-01-02 09:59:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024189699).
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 agm024189699
data_agm024189699
_cell_length_a 6.15896
_cell_length_b 5.90694
_cell_length_c 8.39634
_cell_angle_alpha 90.00000
_cell_angle_beta 101.12766
_cell_angle_gamma 90.00000
_cell_volume 299.72131
_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
Th1 Th 0.66673 0.29946 0.19682 1.00000
Th2 Th 0.33327 0.79946 0.80318 1.00000
Sc1 Sc 0.80859 0.29251 0.72619 1.00000
Sc2 Sc 0.19141 0.79251 0.27381 1.00000
F1 F 0.44513 0.11501 0.97929 1.00000
F2 F 0.55487 0.61501 0.02071 1.00000
F3 F 0.94334 0.56064 0.26591 1.00000
F4 F 0.05666 0.06064 0.73409 1.00000
F5 F 0.94469 0.03067 0.25462 1.00000
F6 F 0.05531 0.53067 0.74538 1.00000
F7 F 0.44288 0.01938 0.28673 1.00000
F8 F 0.55712 0.51938 0.71327 1.00000
F9 F 0.76507 0.29948 0.48104 1.00000
F10 F 0.23493 0.79948 0.51896 1.00000
F11 F 0.84963 0.28618 0.97225 1.00000
F12 F 0.15037 0.78618 0.02775 1.00000
F13 F 0.39987 0.52004 0.28546 1.00000
F14 F 0.60013 0.02004 0.71454 1.00000
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