Tl6N12F
Alexandria ALEXAlex-ID: agm006113576 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_274_spg148
TlN2F TlN2
2023-09-04 01:12:40.820409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113576).
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 agm006113576
data_agm006113576
_cell_length_a 8.08936
_cell_length_b 8.08935
_cell_length_c 8.08935
_cell_angle_alpha 101.16235
_cell_angle_beta 101.16239
_cell_angle_gamma 101.16247
_cell_volume 494.60954
_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 0.03985 0.31724 0.89033 1.00000
Tl2 Tl 0.68276 0.10967 0.96015 1.00000
Tl3 Tl 0.10967 0.96015 0.68276 1.00000
Tl4 Tl 0.96015 0.68276 0.10967 1.00000
Tl5 Tl 0.31724 0.89033 0.03985 1.00000
Tl6 Tl 0.89033 0.03985 0.31724 1.00000
N1 N 0.45902 0.19964 0.56893 1.00000
N2 N 0.19964 0.56893 0.45902 1.00000
N3 N 0.56893 0.45902 0.19964 1.00000
N4 N 0.54098 0.80036 0.43107 1.00000
N5 N 0.80036 0.43107 0.54098 1.00000
N6 N 0.43107 0.54098 0.80036 1.00000
N7 N 0.64077 0.85093 0.55750 1.00000
N8 N 0.44250 0.35923 0.14907 1.00000
N9 N 0.14907 0.44250 0.35923 1.00000
N10 N 0.35923 0.14907 0.44250 1.00000
N11 N 0.55750 0.64077 0.85093 1.00000
N12 N 0.85093 0.55750 0.64077 1.00000
F1 F 0.00000 0.00000 0.00000 1.00000
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