NaPH4NO3F
Alexandria ALEXAlex-ID: agm006348264 · 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
ABCDE3F4_0_spg14
H4NF NaPO3
2024-08-25 00:11:40.690465
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006348264).
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 agm006348264
data_agm006348264
_cell_length_a 5.04375
_cell_length_b 5.73313
_cell_length_c 15.90843
_cell_angle_alpha 88.73892
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 459.90407
_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 0.44745 0.70324 0.74955 1.00000
Na2 Na 0.94745 0.29676 0.75045 1.00000
Na3 Na 0.55255 0.29676 0.25045 1.00000
Na4 Na 0.05255 0.70324 0.24955 1.00000
P1 P 0.40948 0.20074 0.63450 1.00000
P2 P 0.90948 0.79926 0.86550 1.00000
P3 P 0.59052 0.79926 0.36550 1.00000
P4 P 0.09052 0.20074 0.13450 1.00000
H1 H 0.44564 0.25181 0.99894 1.00000
H2 H 0.94564 0.74819 0.50106 1.00000
H3 H 0.55436 0.74819 0.00106 1.00000
H4 H 0.05436 0.25181 0.49894 1.00000
H5 H 0.29521 0.18629 0.90688 1.00000
H6 H 0.79521 0.81371 0.59312 1.00000
H7 H 0.70479 0.81371 0.09312 1.00000
H8 H 0.20479 0.18629 0.40688 1.00000
H9 H 0.49173 0.43128 0.91367 1.00000
H10 H 0.99173 0.56872 0.58633 1.00000
H11 H 0.50827 0.56872 0.08633 1.00000
H12 H 0.00827 0.43128 0.41367 1.00000
H13 H 0.63427 0.16703 0.91508 1.00000
H14 H 0.13427 0.83297 0.58492 1.00000
H15 H 0.36573 0.83297 0.08492 1.00000
H16 H 0.86573 0.16703 0.41508 1.00000
N1 N 0.46546 0.25809 0.93324 1.00000
N2 N 0.96546 0.74191 0.56676 1.00000
N3 N 0.53454 0.74191 0.06676 1.00000
N4 N 0.03454 0.25809 0.43324 1.00000
O1 O 0.50070 0.31430 0.71529 1.00000
O2 O 0.00070 0.68570 0.78471 1.00000
O3 O 0.49930 0.68570 0.28471 1.00000
O4 O 0.99930 0.31430 0.21529 1.00000
O5 O 0.46657 0.93922 0.62992 1.00000
O6 O 0.96657 0.06078 0.87008 1.00000
O7 O 0.53343 0.06078 0.37008 1.00000
O8 O 0.03343 0.93922 0.12992 1.00000
O9 O 0.12314 0.26479 0.61080 1.00000
O10 O 0.62314 0.73521 0.88920 1.00000
O11 O 0.87686 0.73521 0.38920 1.00000
O12 O 0.37686 0.26479 0.11080 1.00000
F1 F 0.58406 0.31852 0.55983 1.00000
F2 F 0.08406 0.68148 0.94017 1.00000
F3 F 0.41594 0.68148 0.44017 1.00000
F4 F 0.91594 0.31852 0.05983 1.00000
