Np4BO12
Alexandria ALEXAlex-ID: agm099516985 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_863_spg1
Np2O5 NpO3 B2O3
2025-04-13 07:55:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099516985).
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 agm099516985
data_agm099516985
_cell_length_a 3.77240
_cell_length_b 7.72291
_cell_length_c 8.46273
_cell_angle_alpha 92.05460
_cell_angle_beta 89.61577
_cell_angle_gamma 90.58753
_cell_volume 246.37578
_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 0.96979 0.84513 0.07819 1.00000
Np2 Np 0.99831 0.07368 0.66376 1.00000
Np3 Np 0.30541 0.56896 0.74974 1.00000
Np4 Np 0.88365 0.41677 0.36127 1.00000
B1 B 0.57146 0.01867 0.36166 1.00000
O1 O 0.46573 0.94401 0.22123 1.00000
O2 O 0.00361 0.04563 0.96720 1.00000
O3 O 0.39033 0.38457 0.26876 1.00000
O4 O 0.61912 0.58864 0.56791 1.00000
O5 O 0.92318 0.51624 0.88341 1.00000
O6 O 0.44774 0.97783 0.50919 1.00000
O7 O 0.44692 0.75170 0.95764 1.00000
O8 O 0.55550 0.16228 0.76139 1.00000
O9 O 0.86338 0.13050 0.36359 1.00000
O10 O 0.08879 0.33843 0.59771 1.00000
O11 O 0.94479 0.66140 0.22414 1.00000
O12 O 0.02229 0.82554 0.71322 1.00000
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