Pu9ZrO20
Alexandria ALEXAlex-ID: agm023857075 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB9C20_1_spg2
ZrO2 PuO2
2025-01-28 06:23:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023857075).
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 agm023857075
data_agm023857075
_cell_length_a 6.56469
_cell_length_b 7.58751
_cell_length_c 8.48042
_cell_angle_alpha 102.94043
_cell_angle_beta 97.40223
_cell_angle_gamma 106.78242
_cell_volume 385.57753
_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
Pu1 Pu 0.80088 0.60130 0.60164 1.00000
Pu2 Pu 0.59954 0.19887 0.19922 1.00000
Pu3 Pu 0.00000 0.50000 0.00000 1.00000
Pu4 Pu 0.80132 0.09991 0.60134 1.00000
Pu5 Pu 0.19912 0.39870 0.39836 1.00000
Pu6 Pu 0.60025 0.70069 0.19924 1.00000
Pu7 Pu 0.39975 0.29931 0.80076 1.00000
Pu8 Pu 0.19868 0.90009 0.39866 1.00000
Pu9 Pu 0.40046 0.80113 0.80078 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
O1 O 0.85019 0.32453 0.44855 1.00000
O2 O 0.65767 0.92730 0.04787 1.00000
O3 O 0.45188 0.52644 0.65075 1.00000
O4 O 0.94966 0.78097 0.14590 1.00000
O5 O 0.84873 0.82469 0.44965 1.00000
O6 O 0.75386 0.37578 0.75081 1.00000
O7 O 0.24271 0.12126 0.24334 1.00000
O8 O 0.65117 0.42453 0.05047 1.00000
O9 O 0.95079 0.26727 0.14544 1.00000
O10 O 0.45191 0.02509 0.65158 1.00000
O11 O 0.54809 0.97491 0.34842 1.00000
O12 O 0.04921 0.73273 0.85456 1.00000
O13 O 0.75729 0.87874 0.75666 1.00000
O14 O 0.24614 0.62422 0.24919 1.00000
O15 O 0.34883 0.57547 0.94953 1.00000
O16 O 0.05034 0.21903 0.85410 1.00000
O17 O 0.54812 0.47356 0.34925 1.00000
O18 O 0.15127 0.17531 0.55035 1.00000
O19 O 0.34233 0.07270 0.95213 1.00000
O20 O 0.14981 0.67547 0.55145 1.00000
