LiTa(H3Ru)2
Alexandria ALEXAlex-ID: agm007463586 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
Li2H8Ru LiTaH6 TaHRu3 H2
2025-05-27 03:04:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007463586).
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 agm007463586
data_agm007463586
_cell_length_a 5.91751
_cell_length_b 5.91751
_cell_length_c 4.72173
_cell_angle_alpha 82.38919
_cell_angle_beta 97.61081
_cell_angle_gamma 82.29110
_cell_volume 160.49263
_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
Li1 Li 0.60838 0.60838 0.25000 1.00000
Li2 Li 0.39162 0.39162 0.75000 1.00000
Ta1 Ta 0.13678 0.13678 0.25000 1.00000
Ta2 Ta 0.86322 0.86322 0.75000 1.00000
H1 H 0.60466 0.89062 0.41577 1.00000
H2 H 0.89062 0.60466 0.08423 1.00000
H3 H 0.39534 0.10938 0.58423 1.00000
H4 H 0.10938 0.39534 0.91577 1.00000
H5 H 0.67738 0.28268 0.42991 1.00000
H6 H 0.28268 0.67738 0.07009 1.00000
H7 H 0.32262 0.71732 0.57009 1.00000
H8 H 0.71732 0.32262 0.92991 1.00000
H9 H 0.42916 0.24028 0.13322 1.00000
H10 H 0.24028 0.42916 0.36678 1.00000
H11 H 0.57084 0.75972 0.86678 1.00000
H12 H 0.75972 0.57084 0.63322 1.00000
Ru1 Ru 0.91895 0.30625 0.68135 1.00000
Ru2 Ru 0.30625 0.91895 0.81865 1.00000
Ru3 Ru 0.08105 0.69375 0.31865 1.00000
Ru4 Ru 0.69375 0.08105 0.18135 1.00000
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