NpGa(H4Ir)2
Alexandria ALEXAlex-ID: agm007451665 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_2099_spg8
GaIr GaH6Ir NpH6Ir
2024-03-05 22:22:35.068838
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007451665).
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 agm007451665
data_agm007451665
_cell_length_a 3.40755
_cell_length_b 4.52936
_cell_length_c 7.55733
_cell_angle_alpha 84.05595
_cell_angle_beta 102.96969
_cell_angle_gamma 111.99350
_cell_volume 105.36783
_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 0.63993 0.73452 0.52591 1.00000
Ga1 Ga 0.95034 0.90268 0.99137 1.00000
H1 H 0.97995 0.27738 0.66572 1.00000
H2 H 0.32705 0.37312 0.26042 1.00000
H3 H 0.05692 0.79792 0.29417 1.00000
H4 H 0.60055 0.37281 0.81418 1.00000
H5 H 0.87008 0.29468 0.42516 1.00000
H6 H 0.29667 0.04230 0.53262 1.00000
H7 H 0.61262 0.03596 0.17310 1.00000
H8 H 0.28546 0.80793 0.74514 1.00000
Ir1 Ir 0.82628 0.42182 0.21050 1.00000
Ir2 Ir 0.16673 0.45505 0.86425 1.00000
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