TeH2NF5
Alexandria ALEXAlex-ID: agm005235053 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_143_spg4
H4NF TeN4 TeF4 H3N2F3
2023-05-07 14:49:45.390286
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235053).
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
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# CIF generated by HEAS from Alexandria entry agm005235053
data_agm005235053
_cell_length_a 9.35377
_cell_length_b 5.33893
_cell_length_c 5.43303
_cell_angle_alpha 67.74882
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 251.11639
_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
Te1 Te 0.84641 0.53041 0.72717 1.00000
Te2 Te 0.34641 0.46959 0.27283 1.00000
H1 H 0.72260 0.96768 0.48521 1.00000
H2 H 0.22260 0.03232 0.51479 1.00000
H3 H 0.73601 0.79170 0.28918 1.00000
H4 H 0.23601 0.20830 0.71082 1.00000
N1 N 0.70927 0.77960 0.47717 1.00000
N2 N 0.20927 0.22040 0.52283 1.00000
F1 F 0.70037 0.30643 0.93649 1.00000
F2 F 0.20037 0.69357 0.06351 1.00000
F3 F 0.85180 0.31061 0.52370 1.00000
F4 F 0.35180 0.68939 0.47630 1.00000
F5 F 0.97155 0.28453 0.97059 1.00000
F6 F 0.47155 0.71547 0.02941 1.00000
F7 F 0.84144 0.72987 0.95119 1.00000
F8 F 0.34144 0.27013 0.04881 1.00000
F9 F 0.01516 0.71450 0.55988 1.00000
F10 F 0.51516 0.28550 0.44012 1.00000
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