UTi(GaH4)2
Alexandria ALEXAlex-ID: agm007227633 · 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
ABC2D8_1065_spg2
U4H15 TiH2 Ga GaH6
2024-01-28 18:01:31.892882
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007227633).
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 agm007227633
data_agm007227633
_cell_length_a 4.00677
_cell_length_b 4.43563
_cell_length_c 6.52660
_cell_angle_alpha 89.87078
_cell_angle_beta 90.00374
_cell_angle_gamma 117.00856
_cell_volume 103.34336
_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 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.69249 0.38182 0.16716 1.00000
Ga2 Ga 0.30751 0.61818 0.83284 1.00000
H1 H 0.84847 0.69600 0.78121 1.00000
H2 H 0.65955 0.81688 0.22629 1.00000
H3 H 0.84189 0.18230 0.77395 1.00000
H4 H 0.15153 0.30400 0.21879 1.00000
H5 H 0.34045 0.18312 0.77371 1.00000
H6 H 0.15811 0.81770 0.22605 1.00000
H7 H 0.32640 0.65351 0.55070 1.00000
H8 H 0.67360 0.34649 0.44930 1.00000
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