NaIn2PbF6
Alexandria ALEXAlex-ID: agm004972072 · 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
ABC2D6_596_spg1
NaInPbF6 In
2022-07-23 05:14:29.782736
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004972072).
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 agm004972072
data_agm004972072
_cell_length_a 6.68755
_cell_length_b 6.06175
_cell_length_c 6.30486
_cell_angle_alpha 89.70469
_cell_angle_beta 120.61723
_cell_angle_gamma 120.54913
_cell_volume 177.97985
_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 0.01981 0.51842 0.50037 1.00000
In1 In 0.58970 0.77524 0.36749 1.00000
In2 In 0.55591 0.26872 0.80213 1.00000
Pb1 Pb 0.07073 0.04886 0.05374 1.00000
F1 F 0.53605 0.84108 0.68425 1.00000
F2 F 0.51404 0.06394 0.18814 1.00000
F3 F 0.80629 0.72164 0.20823 1.00000
F4 F 0.01381 0.40735 0.14345 1.00000
F5 F 0.86198 0.65951 0.69234 1.00000
F6 F 0.99725 0.17290 0.66238 1.00000
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