TaHRu2
Alexandria ALEXAlex-ID: agm005778230 · Space group: Cccm (#66)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1157_spg66
Ta3Ru5 TaH5 TaHRu3
2023-07-10 03:58:02.669508
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778230).
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 agm005778230
data_agm005778230
_cell_length_a 4.39648
_cell_length_b 4.42633
_cell_length_c 5.63922
_cell_angle_alpha 89.97433
_cell_angle_beta 112.94234
_cell_angle_gamma 90.00013
_cell_volume 101.06004
_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 0.86302 0.12125 0.95360 1.00000
Ta2 Ta 0.36301 0.62125 0.95359 1.00000
H1 H 0.36264 0.87123 0.45359 1.00000
H2 H 0.36339 0.37126 0.45360 1.00000
Ru1 Ru 0.21624 0.12148 0.66287 1.00000
Ru2 Ru 0.00695 0.62100 0.24432 1.00000
Ru3 Ru 0.71906 0.62149 0.66288 1.00000
Ru4 Ru 0.50978 0.12102 0.24432 1.00000
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