BaIn2F4
Alexandria ALEXAlex-ID: agm096579707 · 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
AB2C4_3859_spg12
Ba3In2F12 In
2025-04-12 01:53:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096579707).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm096579707
data_agm096579707
_cell_length_a 4.32143
_cell_length_b 4.32071
_cell_length_c 8.68534
_cell_angle_alpha 75.73483
_cell_angle_beta 104.28662
_cell_angle_gamma 90.00654
_cell_volume 151.99015
_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
Ba1 Ba 0.92859 0.07131 0.50000 1.00000
In1 In 0.25026 0.75069 0.14023 1.00000
In2 In 0.60733 0.39457 0.85976 1.00000
F1 F 0.52554 0.97391 0.69666 1.00000
F2 F 0.02491 0.47447 0.69667 1.00000
F3 F 0.83182 0.66807 0.30332 1.00000
F4 F 0.33155 0.16697 0.30335 1.00000
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