TiH5Rh
Alexandria ALEXAlex-ID: agm098464482 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_64_spg19
H8Rh3 TiH2 H2
2025-04-28 17:28:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098464482).
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 agm098464482
data_agm098464482
_cell_length_a 3.14483
_cell_length_b 7.45431
_cell_length_c 9.30651
_cell_angle_alpha 87.75581
_cell_angle_beta 89.99941
_cell_angle_gamma 90.00241
_cell_volume 218.00094
_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 0.75000 0.08904 0.88160 1.00000
Ti2 Ti 0.24997 0.89778 0.11682 1.00000
Ti3 Ti 0.25005 0.39457 0.37642 1.00000
Ti4 Ti 0.75000 0.59014 0.61795 1.00000
H1 H 0.74997 0.89963 0.00829 1.00000
H2 H 0.24995 0.70340 0.99206 1.00000
H3 H 0.25000 0.47215 0.56337 1.00000
H4 H 0.74997 0.80302 0.49869 1.00000
H5 H 0.75005 0.51859 0.42829 1.00000
H6 H 0.25003 0.18797 0.49733 1.00000
H7 H 0.25000 0.08671 0.98947 1.00000
H8 H 0.75004 0.28937 0.00060 1.00000
H9 H 0.74997 0.97403 0.25147 1.00000
H10 H 0.25000 0.01401 0.74572 1.00000
H11 H 0.24995 0.54243 0.79620 1.00000
H12 H 0.75010 0.45059 0.20536 1.00000
H13 H 0.25006 0.31331 0.15211 1.00000
H14 H 0.74996 0.68014 0.84170 1.00000
H15 H 0.75002 0.31613 0.70913 1.00000
H16 H 0.24996 0.82631 0.34519 1.00000
H17 H 0.25002 0.27354 0.85278 1.00000
H18 H 0.74991 0.71100 0.14568 1.00000
H19 H 0.75005 0.21841 0.36313 1.00000
H20 H 0.25001 0.76548 0.62907 1.00000
Rh1 Rh 0.75004 0.23172 0.17855 1.00000
Rh2 Rh 0.24997 0.76026 0.81372 1.00000
Rh3 Rh 0.25002 0.24643 0.67405 1.00000
Rh4 Rh 0.74996 0.74386 0.32526 1.00000
