MgNpH5
Alexandria ALEXAlex-ID: agm007355011 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_1740_spg2
MgNpH5
2024-02-08 08:17:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007355011).
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 agm007355011
data_agm007355011
_cell_length_a 6.89579
_cell_length_b 6.89579
_cell_length_c 4.86826
_cell_angle_alpha 89.13105
_cell_angle_beta 89.13105
_cell_angle_gamma 147.24790
_cell_volume 125.05901
_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
Mg1 Mg 0.06502 0.93498 0.25000 1.00000
Mg2 Mg 0.93498 0.06502 0.75000 1.00000
Np1 Np 0.32009 0.67991 0.25000 1.00000
Np2 Np 0.67991 0.32009 0.75000 1.00000
H1 H 0.23529 0.31197 0.40759 1.00000
H2 H 0.19567 0.83022 0.51678 1.00000
H3 H 0.33169 0.66831 0.75000 1.00000
H4 H 0.16978 0.80433 0.98322 1.00000
H5 H 0.31197 0.23529 0.90759 1.00000
H6 H 0.68803 0.76471 0.09241 1.00000
H7 H 0.83022 0.19567 0.01678 1.00000
H8 H 0.66831 0.33169 0.25000 1.00000
H9 H 0.80433 0.16978 0.48322 1.00000
H10 H 0.76471 0.68803 0.59241 1.00000
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