Np2Cu2O7
Alexandria ALEXAlex-ID: agm005572004 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_970_spg1
NpO3 CuO Cu
2023-06-05 03:16:28.793229
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005572004).
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 agm005572004
data_agm005572004
_cell_length_a 5.22700
_cell_length_b 7.42778
_cell_length_c 6.74730
_cell_angle_alpha 76.60030
_cell_angle_beta 53.19936
_cell_angle_gamma 51.28542
_cell_volume 159.33122
_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 0.29144 0.75943 0.32020 1.00000
Np2 Np 0.51054 0.34155 0.67930 1.00000
Cu1 Cu 0.40589 0.85385 0.75662 1.00000
Cu2 Cu 0.50594 0.17770 0.22376 1.00000
O1 O 0.14530 0.10272 0.36227 1.00000
O2 O 0.88194 0.56078 0.00202 1.00000
O3 O 0.67891 0.98236 0.64576 1.00000
O4 O 0.67346 0.27242 0.89282 1.00000
O5 O 0.07494 0.86883 0.11949 1.00000
O6 O 0.47464 0.65957 0.55800 1.00000
O7 O 0.35700 0.42080 0.43977 1.00000
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