TiH4Ru
Alexandria ALEXAlex-ID: agm090196533 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_4940_spg2
TiH2 TiH4Ru3 H2
2025-05-27 17:14:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090196533).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm090196533
data_agm090196533
_cell_length_a 3.62346
_cell_length_b 6.34882
_cell_length_c 7.56986
_cell_angle_alpha 85.78442
_cell_angle_beta 89.98561
_cell_angle_gamma 89.96427
_cell_volume 173.67106
_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
Ti1 Ti 0.08371 0.76289 0.93564 1.00000
Ti2 Ti 0.08310 0.23711 0.06436 1.00000
Ti3 Ti 0.58359 0.26288 0.43564 1.00000
Ti4 Ti 0.58317 0.73712 0.56436 1.00000
H1 H 0.08337 0.92480 0.15954 1.00000
H2 H 0.58366 0.81638 0.80494 1.00000
H3 H 0.08340 0.07521 0.84047 1.00000
H4 H 0.58348 0.18362 0.19506 1.00000
H5 H 0.58322 0.42479 0.65953 1.00000
H6 H 0.08324 0.31638 0.30494 1.00000
H7 H 0.58355 0.57521 0.34047 1.00000
H8 H 0.08379 0.68362 0.69506 1.00000
H9 H 0.08501 0.52748 0.11059 1.00000
H10 H 0.08111 0.47252 0.88941 1.00000
H11 H 0.58404 0.02749 0.61059 1.00000
H12 H 0.58176 0.97252 0.38941 1.00000
H13 H 0.08296 0.81431 0.45163 1.00000
H14 H 0.08365 0.18570 0.54837 1.00000
H15 H 0.58274 0.31431 0.95163 1.00000
H16 H 0.58398 0.68568 0.04837 1.00000
Ru1 Ru 0.58340 0.90164 0.16771 1.00000
Ru2 Ru 0.58332 0.09836 0.83230 1.00000
Ru3 Ru 0.08320 0.40164 0.66770 1.00000
Ru4 Ru 0.08353 0.59836 0.33230 1.00000
