Th2CF2
Alexandria ALEXAlex-ID: agm005890516 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_485_spg194
Th6C5F Th ThF4
2023-08-03 12:20:12.714753
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005890516).
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 agm005890516
data_agm005890516
_cell_length_a 3.83333
_cell_length_b 3.83333
_cell_length_c 13.84591
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 176.19968
_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 1.00000 1.00000 0.14125 1.00000
Th2 Th 1.00000 1.00000 0.64125 1.00000
Th3 Th 0.00000 0.00000 0.85875 1.00000
Th4 Th 0.00000 0.00000 0.35875 1.00000
C1 C 0.33333 0.66667 0.25000 1.00000
C2 C 0.66667 0.33333 0.75000 1.00000
F1 F 0.33333 0.66667 0.56109 1.00000
F2 F 0.66667 0.33333 0.06109 1.00000
F3 F 0.66667 0.33333 0.43891 1.00000
F4 F 0.33333 0.66667 0.93891 1.00000
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