Li3ThAg5
Alexandria ALEXAlex-ID: agm074100416 · 空间群: P6mm (#183)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1827_spg183
ThAg2 LiAg
2024-12-17 23:45:29.835667
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm074100416).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm074100416
data_agm074100416
_cell_length_a 7.35079
_cell_length_b 10.31434
_cell_length_c 10.31427
_cell_angle_alpha 120.00398
_cell_angle_beta 89.99980
_cell_angle_gamma 89.99948
_cell_volume 677.21550
_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 0.47595 0.25029 0.25024 1.00000
Li2 Li 0.47615 0.75034 0.75030 1.00000
Li3 Li 0.47616 0.75003 0.00001 1.00000
Li4 Li 0.47601 0.24995 0.00002 1.00000
Li5 Li 0.47609 0.00005 0.74984 1.00000
Li6 Li 0.47606 0.00008 0.24977 1.00000
Li7 Li 0.47600 0.75028 0.25022 1.00000
Li8 Li 0.47597 0.25027 0.75023 1.00000
Li9 Li 0.47601 0.74996 0.50001 1.00000
Li10 Li 0.47592 0.24996 0.50001 1.00000
Li11 Li 0.47594 0.50006 0.24981 1.00000
Li12 Li 0.47602 0.50005 0.74982 1.00000
Th1 Th 0.03006 0.49989 0.50000 1.00000
Th2 Th 0.02998 0.49988 0.99997 1.00000
Th3 Th 0.03000 0.99985 0.49997 1.00000
Th4 Th 0.03031 0.99984 0.99995 1.00000
Ag1 Ag 0.17343 0.16655 0.83328 1.00000
Ag2 Ag 0.78924 0.83332 0.16667 1.00000
Ag3 Ag 0.17336 0.16653 0.33334 1.00000
Ag4 Ag 0.78923 0.83328 0.66663 1.00000
Ag5 Ag 0.17351 0.66651 0.83330 1.00000
Ag6 Ag 0.78911 0.33330 0.16669 1.00000
Ag7 Ag 0.17349 0.83319 0.16664 1.00000
Ag8 Ag 0.78918 0.16662 0.83335 1.00000
Ag9 Ag 0.17348 0.83319 0.66661 1.00000
Ag10 Ag 0.78912 0.16666 0.33335 1.00000
Ag11 Ag 0.17335 0.33323 0.16664 1.00000
Ag12 Ag 0.78927 0.66657 0.83330 1.00000
Ag13 Ag 0.17338 0.66654 0.33330 1.00000
Ag14 Ag 0.78912 0.33324 0.66661 1.00000
Ag15 Ag 0.17336 0.33320 0.66664 1.00000
Ag16 Ag 0.78913 0.66660 0.33332 1.00000
Ag17 Ag 0.61662 0.50014 0.50004 1.00000
Ag18 Ag 0.61654 0.50016 0.00003 1.00000
Ag19 Ag 0.61656 0.00015 0.50000 1.00000
Ag20 Ag 0.61691 0.00023 0.00008 1.00000
