Ba5As2PF
Alexandria ALEXAlex-ID: agm005152156 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
Ba3AsP Ba5As4 Ba20As13 BaF2
2023-01-20 23:28:37.354997
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152156).
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 agm005152156
data_agm005152156
_cell_length_a 4.72845
_cell_length_b 9.97690
_cell_length_c 13.67842
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.70779
_cell_volume 626.90399
_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 0.36316 0.72633 0.00378 1.00000
Ba2 Ba 0.70651 0.41302 0.84377 1.00000
Ba3 Ba 0.50948 0.01895 0.79458 1.00000
Ba4 Ba 0.29187 0.58373 0.65791 1.00000
Ba5 Ba 0.95693 0.91387 0.55854 1.00000
Ba6 Ba 0.63684 0.27367 0.50378 1.00000
Ba7 Ba 0.29349 0.58698 0.34377 1.00000
Ba8 Ba 0.49052 0.98105 0.29458 1.00000
Ba9 Ba 0.70813 0.41627 0.15791 1.00000
Ba10 Ba 0.04307 0.08613 0.05854 1.00000
As1 As 0.88503 0.77005 0.79486 1.00000
As2 As 0.11491 0.22982 0.68375 1.00000
As3 As 0.11497 0.22995 0.29486 1.00000
As4 As 0.88509 0.77018 0.18375 1.00000
P1 P 0.80089 0.60179 0.49753 1.00000
P2 P 0.19911 0.39821 0.99753 1.00000
F1 F 0.51158 0.02316 0.98926 1.00000
F2 F 0.48842 0.97684 0.48926 1.00000
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