NaTlIF6
Alexandria ALEXAlex-ID: agm005097359 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_301_spg1
Na3TlF6 NaIF6 TlIF4
2022-12-15 09:15:03.962780
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005097359).
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 agm005097359
data_agm005097359
_cell_length_a 5.84587
_cell_length_b 6.46521
_cell_length_c 5.43591
_cell_angle_alpha 91.12318
_cell_angle_beta 89.22860
_cell_angle_gamma 57.99613
_cell_volume 174.12057
_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
Na1 Na 0.68101 0.68391 0.49638 1.00000
Tl1 Tl 0.06756 0.94815 0.94823 1.00000
I1 I 0.44819 0.31987 0.47752 1.00000
F1 F 0.78629 0.30699 0.32045 1.00000
F2 F 0.42080 0.06415 0.68888 1.00000
F3 F 0.54752 0.49201 0.77713 1.00000
F4 F 0.08701 0.52597 0.67079 1.00000
F5 F 0.30523 0.67580 0.35887 1.00000
F6 F 0.65616 0.98319 0.26166 1.00000
获取直接链接