Na2HF4
Alexandria ALEXAlex-ID: agm096362045 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_414_spg12
NaF3 NaHF2 NaF
2025-04-10 20:04:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096362045).
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 agm096362045
data_agm096362045
_cell_length_a 3.23969
_cell_length_b 4.21553
_cell_length_c 6.50477
_cell_angle_alpha 95.79572
_cell_angle_beta 90.62566
_cell_angle_gamma 101.75130
_cell_volume 86.48409
_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 0.94768 0.25797 0.87378 1.00000
Na2 Na 0.05550 0.60471 0.41348 1.00000
H1 H 0.45384 0.73233 0.04083 1.00000
F1 F 0.53899 0.54133 0.14381 1.00000
F2 F 0.34216 0.88418 0.92758 1.00000
F3 F 0.64610 0.05213 0.45752 1.00000
F4 F 0.51573 0.42736 0.64300 1.00000
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