Np2I5F
Alexandria ALEXAlex-ID: agm005996630 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_869_spg63
NpI2F NpI3
2023-08-25 03:58:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996630).
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 agm005996630
data_agm005996630
_cell_length_a 3.78182
_cell_length_b 8.15364
_cell_length_c 21.63887
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.40957
_cell_volume 649.05681
_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 0.75549 0.51097 0.33024 1.00000
Np2 Np 0.75549 0.51097 0.16976 1.00000
Np3 Np 0.24451 0.48903 0.66976 1.00000
Np4 Np 0.24451 0.48903 0.83024 1.00000
I1 I 0.88855 0.77709 0.87684 1.00000
I2 I 0.88855 0.77709 0.62316 1.00000
I3 I 0.34249 0.68498 0.42455 1.00000
I4 I 0.34249 0.68498 0.07545 1.00000
I5 I 0.39623 0.79246 0.25000 1.00000
I6 I 0.60377 0.20754 0.75000 1.00000
I7 I 0.65751 0.31502 0.57545 1.00000
I8 I 0.65751 0.31502 0.92455 1.00000
I9 I 0.11145 0.22291 0.12316 1.00000
I10 I 0.11145 0.22291 0.37684 1.00000
F1 F 0.78785 0.57571 0.75000 1.00000
F2 F 0.21215 0.42429 0.25000 1.00000
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