NpMn(H3Ir)2
Alexandria ALEXAlex-ID: agm007999818 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_690_spg15
NpH6Ir Mn3Ir5 Mn5Ir3
2024-03-05 17:01:44.815864
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007999818).
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 agm007999818
data_agm007999818
_cell_length_a 6.84753
_cell_length_b 6.84753
_cell_length_c 4.47420
_cell_angle_alpha 91.62124
_cell_angle_beta 91.62124
_cell_angle_gamma 116.03701
_cell_volume 188.22892
_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 0.33770 0.66230 0.75000 1.00000
Np2 Np 0.66230 0.33770 0.25000 1.00000
Mn1 Mn 0.89244 0.10756 0.75000 1.00000
Mn2 Mn 0.10756 0.89244 0.25000 1.00000
H1 H 0.34760 0.98156 0.01922 1.00000
H2 H 0.01844 0.65240 0.48078 1.00000
H3 H 0.65240 0.01844 0.98078 1.00000
H4 H 0.98156 0.34760 0.51922 1.00000
H5 H 0.34099 0.34820 0.01293 1.00000
H6 H 0.65180 0.65901 0.48707 1.00000
H7 H 0.65901 0.65180 0.98707 1.00000
H8 H 0.34820 0.34099 0.51293 1.00000
H9 H 0.54220 0.16933 0.69822 1.00000
H10 H 0.83067 0.45780 0.80178 1.00000
H11 H 0.45780 0.83067 0.30178 1.00000
H12 H 0.16933 0.54220 0.19822 1.00000
Ir1 Ir 0.11528 0.28249 0.25973 1.00000
Ir2 Ir 0.71751 0.88472 0.24027 1.00000
Ir3 Ir 0.88472 0.71751 0.74027 1.00000
Ir4 Ir 0.28249 0.11528 0.75973 1.00000
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