Ti2(ReH3)3
Alexandria ALEXAlex-ID: agm006190835 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_423_spg164
Re8H H2 TiH2
2024-02-02 12:10:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190835).
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 agm006190835
data_agm006190835
_cell_length_a 3.76594
_cell_length_b 3.76597
_cell_length_c 8.89660
_cell_angle_alpha 89.99980
_cell_angle_beta 89.99952
_cell_angle_gamma 120.00012
_cell_volume 109.27078
_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 0.33333 0.66667 0.80562 1.00000
Ti2 Ti 0.66667 0.33333 0.19438 1.00000
Re1 Re 0.33333 0.66667 0.38542 1.00000
Re2 Re 0.00000 0.00000 0.00000 1.00000
Re3 Re 0.66667 0.33333 0.61458 1.00000
H1 H 0.84154 0.68308 0.36970 1.00000
H2 H 0.84154 0.15846 0.36971 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.15846 0.84154 0.63029 1.00000
H5 H 0.68307 0.84154 0.63028 1.00000
H6 H 0.31693 0.15846 0.36972 1.00000
H7 H 0.15846 0.31692 0.63030 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 1.00000 1.00000
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