CsNF3
Alexandria ALEXAlex-ID: agm005751263 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5146_spg14
CsNF NF3 CsF
2023-07-05 02:49:15.017378
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751263).
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 agm005751263
data_agm005751263
_cell_length_a 6.44562
_cell_length_b 7.00351
_cell_length_c 8.96484
_cell_angle_alpha 90.00001
_cell_angle_beta 91.40831
_cell_angle_gamma 90.00000
_cell_volume 404.56831
_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
Cs1 Cs 0.00244 0.52455 0.25188 1.00000
Cs2 Cs 0.49756 0.02455 0.24812 1.00000
Cs3 Cs 0.99756 0.47545 0.74812 1.00000
Cs4 Cs 0.50244 0.97545 0.75188 1.00000
N1 N 0.50512 0.57237 0.03319 1.00000
N2 N 0.99488 0.07237 0.46681 1.00000
N3 N 0.49488 0.42763 0.96681 1.00000
N4 N 0.00512 0.92763 0.53319 1.00000
F1 F 0.22486 0.73122 0.52259 1.00000
F2 F 0.27514 0.23122 0.97741 1.00000
F3 F 0.77514 0.26878 0.47741 1.00000
F4 F 0.72486 0.76878 0.02259 1.00000
F5 F 0.00482 0.94964 0.72779 1.00000
F6 F 0.49518 0.44964 0.77221 1.00000
F7 F 0.99518 0.05036 0.27221 1.00000
F8 F 0.50482 0.55036 0.22779 1.00000
F9 F 0.79047 0.77479 0.50279 1.00000
F10 F 0.70953 0.27479 0.99721 1.00000
F11 F 0.20953 0.22521 0.49721 1.00000
F12 F 0.29047 0.72521 0.00279 1.00000
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