UClF3
Alexandria ALEXAlex-ID: agm003711642 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1645_spg31
UCl4 UF4
2022-04-15 21:16:13.570174
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003711642).
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 agm003711642
data_agm003711642
_cell_length_a 5.59105
_cell_length_b 5.10522
_cell_length_c 6.77945
_cell_angle_alpha 89.99479
_cell_angle_beta 89.99955
_cell_angle_gamma 90.00258
_cell_volume 193.50927
_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
U1 U 0.17744 0.73426 0.70074 1.00000
U2 U 0.67744 0.61853 0.20076 1.00000
Cl1 Cl 0.41102 0.28306 0.70098 1.00000
Cl2 Cl 0.91099 0.06974 0.20053 1.00000
F1 F 0.42252 0.33361 0.20114 1.00000
F2 F 0.43349 0.78739 0.96725 1.00000
F3 F 0.93367 0.56526 0.46707 1.00000
F4 F 0.92249 0.01915 0.70053 1.00000
F5 F 0.93349 0.56535 0.93428 1.00000
F6 F 0.43370 0.78753 0.43442 1.00000
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