UPd2F11
Alexandria ALEXAlex-ID: agm005738136 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C11_25_spg72
PdF2 UF6 PdF3
2023-07-02 04:17:31.491696
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005738136).
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 agm005738136
data_agm005738136
_cell_length_a 7.59891
_cell_length_b 8.46236
_cell_length_c 8.46236
_cell_angle_alpha 72.02583
_cell_angle_beta 63.32156
_cell_angle_gamma 63.32156
_cell_volume 430.55351
_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 0.75000 0.75000 0.75000 1.00000
U2 U 0.25000 0.25000 0.25000 1.00000
Pd1 Pd 0.63806 0.67810 0.32190 1.00000
Pd2 Pd 0.36195 0.32190 0.67810 1.00000
Pd3 Pd 0.86195 0.17810 0.82190 1.00000
Pd4 Pd 0.13806 0.82190 0.17810 1.00000
F1 F 0.63561 0.70962 0.58049 1.00000
F2 F 0.36439 0.29038 0.41951 1.00000
F3 F 0.07428 0.58049 0.70962 1.00000
F4 F 0.86439 0.91951 0.79038 1.00000
F5 F 0.92572 0.41951 0.29038 1.00000
F6 F 0.13561 0.08049 0.20962 1.00000
F7 F 0.42572 0.79038 0.91951 1.00000
F8 F 0.57428 0.20962 0.08049 1.00000
F9 F 0.50000 0.50000 0.50000 1.00000
F10 F 0.00000 0.00000 0.00000 1.00000
F11 F 0.86389 0.77489 0.22511 1.00000
F12 F 0.13611 0.22511 0.77489 1.00000
F13 F 0.63611 0.27489 0.72511 1.00000
F14 F 0.36389 0.72511 0.27489 1.00000
F15 F 0.43905 0.98072 0.31962 1.00000
F16 F 0.56095 0.01928 0.68038 1.00000
F17 F 0.26062 0.31962 0.98072 1.00000
F18 F 0.06095 0.18038 0.51928 1.00000
F19 F 0.73938 0.68038 0.01928 1.00000
F20 F 0.93905 0.81962 0.48072 1.00000
F21 F 0.23938 0.51928 0.18038 1.00000
F22 F 0.76062 0.48072 0.81962 1.00000
