NpUO5
Alexandria ALEXAlex-ID: agm028469735 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_253_spg2
UO3 NpO2
2024-12-20 03:20:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm028469735).
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 agm028469735
data_agm028469735
_cell_length_a 5.72334
_cell_length_b 5.72334
_cell_length_c 8.09129
_cell_angle_alpha 69.48167
_cell_angle_beta 110.51833
_cell_angle_gamma 108.30785
_cell_volume 226.88734
_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
Np1 Np 0.46386 0.46386 0.25000 1.00000
Np2 Np 0.53614 0.53614 0.75000 1.00000
U1 U 0.00000 0.00000 0.50000 1.00000
U2 U 0.00000 0.00000 0.00000 1.00000
O1 O 0.70493 0.23840 0.36257 1.00000
O2 O 0.69368 0.71125 0.03742 1.00000
O3 O 0.76160 0.29507 0.86257 1.00000
O4 O 0.10193 0.10193 0.25000 1.00000
O5 O 0.71125 0.69368 0.46258 1.00000
O6 O 0.28875 0.30632 0.53742 1.00000
O7 O 0.89807 0.89807 0.75000 1.00000
O8 O 0.23840 0.70493 0.13743 1.00000
O9 O 0.30632 0.28875 0.96258 1.00000
O10 O 0.29507 0.76160 0.63743 1.00000
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