PuVZn2O6
Alexandria ALEXAlex-ID: agm004976342 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1518_spg15
V3Zn2O8 PuO2 ZnO
2022-07-31 16:22:01.217245
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004976342).
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 agm004976342
data_agm004976342
_cell_length_a 5.43188
_cell_length_b 6.84863
_cell_length_c 6.84863
_cell_angle_alpha 76.94067
_cell_angle_beta 81.48431
_cell_angle_gamma 81.48431
_cell_volume 243.70689
_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 0.25000 0.33574 0.66426 1.00000
Pu2 Pu 0.75000 0.66426 0.33574 1.00000
V1 V 0.25000 0.90628 0.09372 1.00000
V2 V 0.75000 0.09372 0.90628 1.00000
Zn1 Zn 0.20953 0.83514 0.61485 1.00000
Zn2 Zn 0.29047 0.38515 0.16486 1.00000
Zn3 Zn 0.79047 0.16486 0.38515 1.00000
Zn4 Zn 0.70953 0.61485 0.83514 1.00000
O1 O 0.11364 0.00804 0.80598 1.00000
O2 O 0.38636 0.19402 0.99196 1.00000
O3 O 0.88636 0.99196 0.19402 1.00000
O4 O 0.61364 0.80598 0.00804 1.00000
O5 O 0.36822 0.89787 0.33271 1.00000
O6 O 0.13178 0.66729 0.10213 1.00000
O7 O 0.63178 0.10213 0.66729 1.00000
O8 O 0.86822 0.33271 0.89787 1.00000
O9 O 0.96160 0.66120 0.59047 1.00000
O10 O 0.53840 0.40953 0.33880 1.00000
O11 O 0.03840 0.33880 0.40953 1.00000
O12 O 0.46160 0.59047 0.66120 1.00000
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