NpBe2O6
Alexandria ALEXAlex-ID: agm005676901 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_127_spg12
BeO6 NpO3 BeO
2023-07-12 08:30:58.683150
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676901).
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 agm005676901
data_agm005676901
_cell_length_a 3.79999
_cell_length_b 5.38637
_cell_length_c 5.63237
_cell_angle_alpha 105.19340
_cell_angle_beta 92.62906
_cell_angle_gamma 114.22202
_cell_volume 99.90707
_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 0.00000 0.00000 0.50000 1.00000
Be1 Be 0.71385 0.52995 0.83695 1.00000
Be2 Be 0.28615 0.47005 0.16305 1.00000
O1 O 0.92033 0.82002 0.74784 1.00000
O2 O 0.76398 0.57486 0.13247 1.00000
O3 O 0.23602 0.42514 0.86753 1.00000
O4 O 0.63373 0.24751 0.61100 1.00000
O5 O 0.36627 0.75249 0.38900 1.00000
O6 O 0.07967 0.17998 0.25216 1.00000
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