TaH8Ru3
Alexandria ALEXAlex-ID: agm007201611 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_587_spg71
TaHRu3 H2
2024-01-29 09:36:24.044380
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007201611).
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 agm007201611
data_agm007201611
_cell_length_a 4.79105
_cell_length_b 4.96203
_cell_length_c 5.05413
_cell_angle_alpha 112.85591
_cell_angle_beta 108.10347
_cell_angle_gamma 113.00700
_cell_volume 85.42514
_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
Ta1 Ta 0.50000 0.00000 0.50000 1.00000
H1 H 0.25156 0.80041 0.98952 1.00000
H2 H 0.51840 0.70992 0.67193 1.00000
H3 H 0.74844 0.19959 0.01048 1.00000
H4 H 0.84518 0.00899 0.30190 1.00000
H5 H 0.15482 0.99101 0.69810 1.00000
H6 H 0.30188 0.46772 0.10824 1.00000
H7 H 0.69812 0.53228 0.89176 1.00000
H8 H 0.48160 0.29008 0.32807 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Ru2 Ru 0.20050 0.41375 0.71217 1.00000
Ru3 Ru 0.79950 0.58625 0.28783 1.00000
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