TiH5Rh4
Alexandria ALEXAlex-ID: agm006541520 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_151_spg59
H8Rh3 TiH2 TiHRh3
2024-02-28 06:36:05.851034
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006541520).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006541520
data_agm006541520
_cell_length_a 4.66941
_cell_length_b 5.36083
_cell_length_c 7.90698
_cell_angle_alpha 90.27723
_cell_angle_beta 116.29583
_cell_angle_gamma 89.71151
_cell_volume 177.44194
_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 0.84768 0.75815 0.70190 1.00000
Ti2 Ti 0.15232 0.24185 0.29810 1.00000
H1 H 0.21417 0.93855 0.95875 1.00000
H2 H 0.21969 0.54374 0.94201 1.00000
H3 H 0.72098 0.37765 0.70748 1.00000
H4 H 0.42227 0.96336 0.58599 1.00000
H5 H 0.23795 0.44040 0.55337 1.00000
H6 H 0.57773 0.03664 0.41401 1.00000
H7 H 0.76205 0.55960 0.44663 1.00000
H8 H 0.27902 0.62235 0.29252 1.00000
H9 H 0.78031 0.45626 0.05799 1.00000
H10 H 0.78583 0.06145 0.04125 1.00000
Rh1 Rh 0.97354 0.75121 0.05884 1.00000
Rh2 Rh 0.41593 0.98916 0.80611 1.00000
Rh3 Rh 0.43626 0.49317 0.79593 1.00000
Rh4 Rh 0.10709 0.75986 0.45455 1.00000
Rh5 Rh 0.89291 0.24014 0.54545 1.00000
Rh6 Rh 0.58407 0.01084 0.19389 1.00000
Rh7 Rh 0.56374 0.50683 0.20407 1.00000
Rh8 Rh 0.02646 0.24879 0.94116 1.00000
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