U3Ti2H9
Alexandria ALEXAlex-ID: agm006190889 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_5_spg164
TiH2 U UH3
2024-02-02 12:11:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190889).
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 agm006190889
data_agm006190889
_cell_length_a 5.16466
_cell_length_b 5.16466
_cell_length_c 6.14804
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 142.02023
_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 0.83123 1.00000
Ti2 Ti 0.66667 0.33333 0.16877 1.00000
U1 U 0.33333 0.66667 0.34754 1.00000
U2 U 0.00000 0.00000 0.00000 1.00000
U3 U 0.66667 0.33333 0.65246 1.00000
H1 H 0.84289 0.68577 0.33759 1.00000
H2 H 0.84289 0.15711 0.33759 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.15711 0.84289 0.66241 1.00000
H5 H 0.68577 0.84289 0.66241 1.00000
H6 H 0.31423 0.15711 0.33759 1.00000
H7 H 0.15711 0.31423 0.66241 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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