Tl4N3F4
Alexandria ALEXAlex-ID: agm005706019 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_173_spg38
TlNF TlF
2023-06-29 22:16:33.126786
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706019).
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 agm005706019
data_agm005706019
_cell_length_a 4.20310
_cell_length_b 7.46535
_cell_length_c 9.10988
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 106.35019
_cell_volume 274.28653
_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
Tl1 Tl 0.70007 0.40014 0.74902 1.00000
Tl2 Tl 0.70007 0.40014 0.25098 1.00000
Tl3 Tl 0.00898 0.01797 0.50000 1.00000
Tl4 Tl 0.01478 0.02956 0.00000 1.00000
N1 N 0.31077 0.62154 0.13078 1.00000
N2 N 0.31077 0.62154 0.86922 1.00000
N3 N 0.31029 0.62058 1.00000 1.00000
F1 F 0.61711 0.23422 0.50000 1.00000
F2 F 0.62615 0.25230 0.00000 1.00000
F3 F 0.09975 0.19949 0.74519 1.00000
F4 F 0.09975 0.19949 0.25481 1.00000
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