Np5Fe2H
Alexandria ALEXAlex-ID: agm006409356 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_726_spg63
NpFe Np NpH3
2024-03-04 04:41:36.999512
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409356).
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 agm006409356
data_agm006409356
_cell_length_a 13.01371
_cell_length_b 4.72950
_cell_length_c 4.72937
_cell_angle_alpha 120.51472
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 250.76914
_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 0.87981 0.79008 0.20992 1.00000
Np2 Np 0.62019 0.79008 0.20992 1.00000
Np3 Np 0.41692 0.56904 0.43094 1.00000
Np4 Np 0.08308 0.56904 0.43094 1.00000
Np5 Np 0.25000 0.99221 0.00771 1.00000
Np6 Np 0.75000 0.00779 0.99229 1.00000
Np7 Np 0.58308 0.43096 0.56906 1.00000
Np8 Np 0.91692 0.43096 0.56906 1.00000
Np9 Np 0.12019 0.20992 0.79008 1.00000
Np10 Np 0.37981 0.20992 0.79008 1.00000
Fe1 Fe 0.43759 0.87991 0.12010 1.00000
Fe2 Fe 0.06241 0.87991 0.12010 1.00000
Fe3 Fe 0.56241 0.12009 0.87990 1.00000
Fe4 Fe 0.93759 0.12009 0.87990 1.00000
H1 H 0.75000 0.57110 0.42905 1.00000
H2 H 0.25000 0.42890 0.57095 1.00000
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