U3H2OF12
Alexandria ALEXAlex-ID: agm005237628 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_592_spg8
UF4 H2O
2024-10-19 09:38:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237628).
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 agm005237628
data_agm005237628
_cell_length_a 8.53695
_cell_length_b 8.53695
_cell_length_c 8.55412
_cell_angle_alpha 63.44641
_cell_angle_beta 63.44641
_cell_angle_gamma 88.40245
_cell_volume 487.18027
_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 0.20183 0.82772 0.92995 1.00000
U2 U 0.82772 0.20183 0.92995 1.00000
U3 U 0.31941 0.97870 0.32349 1.00000
U4 U 0.97870 0.31941 0.32349 1.00000
U5 U 0.40955 0.40955 0.44601 1.00000
U6 U 0.77782 0.77782 0.76992 1.00000
H1 H 0.46681 0.33461 0.80494 1.00000
H2 H 0.33461 0.46681 0.80494 1.00000
H3 H 0.82298 0.69040 0.43625 1.00000
H4 H 0.69040 0.82298 0.43625 1.00000
O1 O 0.42298 0.42298 0.72047 1.00000
O2 O 0.73532 0.73532 0.51961 1.00000
F1 F 0.37660 0.68453 0.40025 1.00000
F2 F 0.68453 0.37660 0.40025 1.00000
F3 F 0.28166 0.89390 0.11465 1.00000
F4 F 0.89390 0.28166 0.11465 1.00000
F5 F 0.31948 0.85490 0.61590 1.00000
F6 F 0.85490 0.31948 0.61590 1.00000
F7 F 0.48943 0.78438 0.84128 1.00000
F8 F 0.78438 0.48943 0.84128 1.00000
F9 F 0.34612 0.11561 0.70157 1.00000
F10 F 0.11561 0.34612 0.70157 1.00000
F11 F 0.62766 0.97928 0.24583 1.00000
F12 F 0.97928 0.62766 0.24583 1.00000
F13 F 0.44775 0.22202 0.31318 1.00000
F14 F 0.22202 0.44775 0.31318 1.00000
F15 F 0.53292 0.18789 0.98906 1.00000
F16 F 0.18789 0.53292 0.98906 1.00000
F17 F 0.97356 0.74644 0.88643 1.00000
F18 F 0.74644 0.97356 0.88643 1.00000
F19 F 0.04921 0.79029 0.51630 1.00000
F20 F 0.79029 0.04921 0.51630 1.00000
F21 F 0.99480 0.99480 0.00710 1.00000
F22 F 0.08575 0.08575 0.52983 1.00000
F23 F 0.17822 0.17822 0.17477 1.00000
F24 F 0.59856 0.59856 0.11294 1.00000
