NpTa2H10Ru
Alexandria ALEXAlex-ID: agm098763244 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D10_101_spg1
NpTa(H3Ru)2 TaH5 TaH2 NpH3
2025-05-26 11:11:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098763244).
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 agm098763244
data_agm098763244
_cell_length_a 4.42464
_cell_length_b 4.41952
_cell_length_c 7.35627
_cell_angle_alpha 69.12690
_cell_angle_beta 67.86681
_cell_angle_gamma 64.15896
_cell_volume 116.69963
_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 0.18062 0.18783 0.96268 1.00000
Ta1 Ta 0.78009 0.76217 0.35026 1.00000
Ta2 Ta 0.98156 0.97689 0.62552 1.00000
H1 H 0.74205 0.20813 0.83410 1.00000
H2 H 0.27308 0.79944 0.33989 1.00000
H3 H 0.19676 0.74882 0.83407 1.00000
H4 H 0.80643 0.24946 0.32086 1.00000
H5 H 0.98260 0.50075 0.65313 1.00000
H6 H 0.09770 0.64636 0.11205 1.00000
H7 H 0.50189 0.95017 0.63460 1.00000
H8 H 0.19365 0.29617 0.35637 1.00000
H9 H 0.72552 0.73693 0.86381 1.00000
H10 H 0.64847 0.06903 0.11997 1.00000
Ru1 Ru 0.38958 0.36784 0.49270 1.00000
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