LiTh(H3Os)2
Alexandria ALEXAlex-ID: agm007461252 · 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_567_spg15
ThH3Os Li4H6Os ThH6Os Os
2024-03-15 21:45:03.196513
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007461252).
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 agm007461252
data_agm007461252
_cell_length_a 6.04643
_cell_length_b 6.04643
_cell_length_c 5.56690
_cell_angle_alpha 79.03077
_cell_angle_beta 79.03077
_cell_angle_gamma 98.28295
_cell_volume 192.69134
_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 0.41033 0.58967 0.25000 1.00000
Li2 Li 0.58967 0.41033 0.75000 1.00000
Th1 Th 0.83033 0.16967 0.25000 1.00000
Th2 Th 0.16967 0.83033 0.75000 1.00000
H1 H 0.45546 0.90507 0.36195 1.00000
H2 H 0.09493 0.54454 0.13805 1.00000
H3 H 0.54454 0.09493 0.63805 1.00000
H4 H 0.90507 0.45546 0.86195 1.00000
H5 H 0.18962 0.18400 0.42031 1.00000
H6 H 0.81600 0.81038 0.07969 1.00000
H7 H 0.81038 0.81600 0.57969 1.00000
H8 H 0.18400 0.18962 0.92031 1.00000
H9 H 0.50633 0.31742 0.11938 1.00000
H10 H 0.68258 0.49367 0.38062 1.00000
H11 H 0.49367 0.68258 0.88062 1.00000
H12 H 0.31742 0.50633 0.61938 1.00000
Os1 Os 0.05873 0.33175 0.66496 1.00000
Os2 Os 0.66825 0.94127 0.83504 1.00000
Os3 Os 0.94127 0.66825 0.33504 1.00000
Os4 Os 0.33175 0.05873 0.16496 1.00000
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