Na3In2As2O8F3
Alexandria ALEXAlex-ID: agm010133743 · 空间群: Fmm2 (#42)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D3E8_0_spg8
NaInAsO4F Na3In2(AsO4)3 Na3InF6
2024-12-29 01:06:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010133743).
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 agm010133743
data_agm010133743
_cell_length_a 7.47547
_cell_length_b 7.46393
_cell_length_c 6.92270
_cell_angle_alpha 62.47890
_cell_angle_beta 62.30962
_cell_angle_gamma 55.21148
_cell_volume 270.39468
_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 0.24551 0.75449 0.79078 1.00000
Na2 Na 0.79078 0.20922 0.24551 1.00000
Na3 Na 0.76532 0.23468 0.76532 1.00000
In1 In 0.30656 0.30814 0.69186 1.00000
In2 In 0.69186 0.69344 0.30656 1.00000
As1 As 0.25972 0.24028 0.25972 1.00000
As2 As 0.75972 0.74028 0.75972 1.00000
O1 O 0.34934 0.95336 0.36781 1.00000
O2 O 0.36781 0.32949 0.34934 1.00000
O3 O 0.35110 0.33129 0.96902 1.00000
O4 O 0.96902 0.34859 0.35110 1.00000
O5 O 0.04664 0.65066 0.67051 1.00000
O6 O 0.67051 0.63219 0.04664 1.00000
O7 O 0.66871 0.64890 0.65141 1.00000
O8 O 0.65141 0.03098 0.66871 1.00000
F1 F 0.52194 0.47806 0.52194 1.00000
F2 F 0.09593 0.14681 0.85319 1.00000
F3 F 0.85319 0.90407 0.09593 1.00000
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