PrN2(O3F)2
Alexandria ALEXAlex-ID: agm004579040 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_407_spg164
NO4 NO2 Pr(NO3)3 PrF3
2022-06-24 05:14:56.279515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004579040).
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 agm004579040
data_agm004579040
_cell_length_a 4.60825
_cell_length_b 4.60825
_cell_length_c 7.62867
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 140.29799
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
N1 N 0.33333 0.66667 0.70097 1.00000
N2 N 0.66667 0.33333 0.29903 1.00000
O1 O 0.17687 0.35353 0.69939 1.00000
O2 O 0.64647 0.82334 0.69939 1.00000
O3 O 0.17666 0.82313 0.69939 1.00000
O4 O 0.82313 0.64647 0.30061 1.00000
O5 O 0.35353 0.17666 0.30061 1.00000
O6 O 0.82334 0.17687 0.30061 1.00000
F1 F 0.66667 0.33333 0.96789 1.00000
F2 F 0.33333 0.66667 0.03211 1.00000
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