NaNi4O4F
Alexandria ALEXAlex-ID: agm021978176 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D4_90_spg139
NiO NaF
2024-09-13 12:48:32.592539
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021978176).
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}
}
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# CIF generated by HEAS from Alexandria entry agm021978176
data_agm021978176
_cell_length_a 11.17606
_cell_length_b 11.17606
_cell_length_c 11.17606
_cell_angle_alpha 164.53036
_cell_angle_beta 164.53036
_cell_angle_gamma 21.94488
_cell_volume 99.29534
_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 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.39311 0.39311 0.00000 1.00000
Ni2 Ni 0.79822 0.79822 0.00000 1.00000
Ni3 Ni 0.20178 0.20178 0.00000 1.00000
Ni4 Ni 0.60689 0.60689 0.00000 1.00000
O1 O 0.89334 0.89334 0.00000 1.00000
O2 O 0.29827 0.29827 0.00000 1.00000
O3 O 0.70173 0.70173 0.00000 1.00000
O4 O 0.10666 0.10666 0.00000 1.00000
F1 F 0.50000 0.50000 0.00000 1.00000
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