Na2FeSnF6
Alexandria ALEXAlex-ID: agm004956682 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_596_spg1
NaFeF3 NaSn2F5 Na4Sn3F10
2022-07-23 03:59:33.916586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004956682).
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 agm004956682
data_agm004956682
_cell_length_a 5.84931
_cell_length_b 5.80802
_cell_length_c 6.13849
_cell_angle_alpha 61.17148
_cell_angle_beta 61.18038
_cell_angle_gamma 60.06537
_cell_volume 150.10501
_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 0.53012 0.52671 0.41216 1.00000
Na2 Na 0.01845 0.02468 0.93045 1.00000
Fe1 Fe 0.31973 0.31635 0.04408 1.00000
Sn1 Sn 0.80966 0.80823 0.56906 1.00000
F1 F 0.58712 0.21068 0.24832 1.00000
F2 F 0.21694 0.96139 0.24516 1.00000
F3 F 0.95386 0.58838 0.25081 1.00000
F4 F 0.40474 0.68176 0.78006 1.00000
F5 F 0.69233 0.13160 0.76689 1.00000
F6 F 0.12865 0.41182 0.76821 1.00000
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