Na2TlF3
Alexandria ALEXAlex-ID: agm005802943 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1467_spg63
TlF NaF
2023-08-17 19:48:11.077650
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802943).
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 agm005802943
data_agm005802943
_cell_length_a 3.63310
_cell_length_b 7.16042
_cell_length_c 9.06769
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.69621
_cell_volume 228.17430
_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 0.00000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
Na3 Na 0.58211 0.16421 0.25000 1.00000
Na4 Na 0.41789 0.83579 0.75000 1.00000
Tl1 Tl 0.32872 0.65744 0.25000 1.00000
Tl2 Tl 0.67128 0.34256 0.75000 1.00000
F1 F 0.60787 0.21575 0.01377 1.00000
F2 F 0.02004 0.04007 0.75000 1.00000
F3 F 0.60787 0.21575 0.48623 1.00000
F4 F 0.97996 0.95993 0.25000 1.00000
F5 F 0.39213 0.78425 0.98623 1.00000
F6 F 0.39213 0.78425 0.51377 1.00000
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