Th2H5F2
Alexandria ALEXAlex-ID: agm007334381 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1563_spg12
Th4H15 ThH3 ThF4
2024-05-29 07:49:31.003291
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007334381).
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 agm007334381
data_agm007334381
_cell_length_a 4.01552
_cell_length_b 3.97857
_cell_length_c 8.21473
_cell_angle_alpha 77.44873
_cell_angle_beta 120.45364
_cell_angle_gamma 118.01074
_cell_volume 99.84365
_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 0.87109 0.88907 0.99257 1.00000
Th2 Th 0.03658 0.22861 0.44870 1.00000
H1 H 0.11046 0.54708 0.89979 1.00000
H2 H 0.02143 0.38509 0.16576 1.00000
H3 H 0.72671 0.55957 0.48429 1.00000
H4 H 0.39372 0.21473 0.84823 1.00000
H5 H 0.56649 0.90570 0.16731 1.00000
F1 F 0.51731 0.86406 0.65719 1.00000
F2 F 0.25620 0.90610 0.33616 1.00000
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