Np3I3Br5
Alexandria ALEXAlex-ID: agm005687064 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C5_59_spg189
NpI3 NpBr3 NpBr
2023-06-22 22:32:13.204774
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687064).
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 agm005687064
data_agm005687064
_cell_length_a 6.19050
_cell_length_b 9.28128
_cell_length_c 9.28127
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 461.81894
_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 0.50000 0.64040 1.00000 1.00000
Np2 Np 0.50000 0.35960 0.35960 1.00000
Np3 Np 0.50000 0.00000 0.64040 1.00000
I1 I 0.00000 0.60760 0.00000 1.00000
I2 I 0.00000 1.00000 0.60760 1.00000
I3 I 0.00000 0.39240 0.39240 1.00000
Br1 Br 0.50000 0.66667 0.33333 1.00000
Br2 Br 0.50000 0.33333 0.66667 1.00000
Br3 Br 0.50000 0.25234 1.00000 1.00000
Br4 Br 0.50000 0.74766 0.74766 1.00000
Br5 Br 0.50000 0.00000 0.25234 1.00000
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