U2(TiH3)3
Alexandria ALEXAlex-ID: agm006190888 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_552_spg8
TiH2 U UH3
2024-02-06 21:39:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190888).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006190888
data_agm006190888
_cell_length_a 6.19035
_cell_length_b 4.09115
_cell_length_c 5.41106
_cell_angle_alpha 89.99785
_cell_angle_beta 68.19160
_cell_angle_gamma 109.31132
_cell_volume 118.88551
_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
U1 U 0.47587 0.73810 0.65888 1.00000
U2 U 0.52413 0.26190 0.34112 1.00000
Ti1 Ti 0.16991 0.58440 0.24070 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Ti3 Ti 0.83009 0.41560 0.75930 1.00000
H1 H 0.84833 0.66828 0.39527 1.00000
H2 H 0.84877 0.17738 0.39154 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.15123 0.82262 0.60846 1.00000
H5 H 0.81198 0.90630 0.77593 1.00000
H6 H 0.18802 0.09370 0.22407 1.00000
H7 H 0.15167 0.33172 0.60473 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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