Sr3LiTl2
Alexandria ALEXAlex-ID: agm033780708 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1912_spg62
SrLiTl Sr2Tl
2025-04-15 07:27:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033780708).
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 agm033780708
data_agm033780708
_cell_length_a 5.24115
_cell_length_b 12.04356
_cell_length_c 13.46959
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 850.22837
_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
Sr1 Sr 0.75000 0.11985 0.95272 1.00000
Sr2 Sr 0.25000 0.88015 0.04728 1.00000
Sr3 Sr 0.25000 0.61985 0.54728 1.00000
Sr4 Sr 0.75000 0.38015 0.45272 1.00000
Sr5 Sr 0.75000 0.82000 0.79529 1.00000
Sr6 Sr 0.25000 0.18000 0.20471 1.00000
Sr7 Sr 0.25000 0.32000 0.70471 1.00000
Sr8 Sr 0.75000 0.68000 0.29529 1.00000
Sr9 Sr 0.75000 0.08290 0.61722 1.00000
Sr10 Sr 0.25000 0.91710 0.38278 1.00000
Sr11 Sr 0.25000 0.58290 0.88278 1.00000
Sr12 Sr 0.75000 0.41710 0.11722 1.00000
Li1 Li 0.75000 0.38804 0.86712 1.00000
Li2 Li 0.25000 0.61196 0.13288 1.00000
Li3 Li 0.25000 0.88804 0.63288 1.00000
Li4 Li 0.75000 0.11196 0.36712 1.00000
Tl1 Tl 0.75000 0.80470 0.53556 1.00000
Tl2 Tl 0.25000 0.19530 0.46444 1.00000
Tl3 Tl 0.25000 0.30470 0.96444 1.00000
Tl4 Tl 0.75000 0.69530 0.03556 1.00000
Tl5 Tl 0.75000 0.53360 0.69947 1.00000
Tl6 Tl 0.25000 0.46640 0.30053 1.00000
Tl7 Tl 0.25000 0.03360 0.80053 1.00000
Tl8 Tl 0.75000 0.96640 0.19947 1.00000
