TiNb(H4Ru)2
Alexandria ALEXAlex-ID: agm007618481 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1661_spg1
TiNb3H8 TiH4Ru3 H2
2025-05-27 08:59:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007618481).
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 agm007618481
data_agm007618481
_cell_length_a 4.80878
_cell_length_b 4.81442
_cell_length_c 5.64205
_cell_angle_alpha 60.60086
_cell_angle_beta 60.85598
_cell_angle_gamma 54.05855
_cell_volume 88.39688
_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 0.70566 0.12916 0.98348 1.00000
Nb1 Nb 0.47571 0.89998 0.64089 1.00000
H1 H 0.87749 0.86234 0.30609 1.00000
H2 H 0.97043 0.91683 0.62042 1.00000
H3 H 0.44289 0.30018 0.30446 1.00000
H4 H 0.48873 0.41065 0.61657 1.00000
H5 H 0.21704 0.64397 0.99543 1.00000
H6 H 0.95843 0.36984 0.66771 1.00000
H7 H 0.18651 0.18637 0.19768 1.00000
H8 H 0.76518 0.60766 0.19667 1.00000
Ru1 Ru 0.06968 0.49551 0.86027 1.00000
Ru2 Ru 0.32777 0.74955 0.23563 1.00000
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