BaLi2NpO6
Alexandria ALEXAlex-ID: agm004968321 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1499_spg148
Li5NpO6 BaLiNpO5 LiO8 Ba2LiNpO6
2022-07-25 10:39:47.113672
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004968321).
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 agm004968321
data_agm004968321
_cell_length_a 5.39651
_cell_length_b 5.39777
_cell_length_c 6.85843
_cell_angle_alpha 89.98451
_cell_angle_beta 113.18317
_cell_angle_gamma 119.99205
_cell_volume 154.13512
_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
Ba1 Ba 0.99656 0.49778 0.48025 1.00000
Li1 Li 0.36216 0.68053 0.02894 1.00000
Li2 Li 0.63098 0.31506 0.93165 1.00000
Np1 Np 0.99655 0.99776 0.98024 1.00000
O1 O 0.56655 0.93591 0.80137 1.00000
O2 O 0.42658 0.05964 0.15913 1.00000
O3 O 0.80712 0.74625 0.15885 1.00000
O4 O 0.11308 0.36559 0.15899 1.00000
O5 O 0.88005 0.62992 0.80151 1.00000
O6 O 0.18594 0.24921 0.80160 1.00000
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