Ta3H12Ru
Alexandria ALEXAlex-ID: agm079241552 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_667_spg1
Ta3Ru5 TaH5
2025-05-26 17:20:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079241552).
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 agm079241552
data_agm079241552
_cell_length_a 4.54809
_cell_length_b 5.20079
_cell_length_c 5.58319
_cell_angle_alpha 83.59430
_cell_angle_beta 117.50604
_cell_angle_gamma 107.85843
_cell_volume 111.42028
_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 0.58224 0.27715 0.56821 1.00000
Ta2 Ta 0.35668 0.45312 0.97212 1.00000
Ta3 Ta 0.12506 0.66355 0.41904 1.00000
H1 H 0.71546 0.31647 0.24887 1.00000
H2 H 0.25898 0.77907 0.77474 1.00000
H3 H 0.93429 0.14897 0.90692 1.00000
H4 H 0.59650 0.91447 0.52483 1.00000
H5 H 0.21233 0.37128 0.26282 1.00000
H6 H 0.88201 0.47296 0.91291 1.00000
H7 H 0.75905 0.79573 0.09759 1.00000
H8 H 0.13679 0.02492 0.42306 1.00000
H9 H 0.05884 0.33952 0.60384 1.00000
H10 H 0.72190 0.64088 0.45157 1.00000
H11 H 0.29091 0.80901 0.13032 1.00000
H12 H 0.47187 0.18658 0.86079 1.00000
Ru1 Ru 0.89710 0.80630 0.84236 1.00000
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