Ba7Sb(AsP)2
Alexandria ALEXAlex-ID: agm004589062 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_10_spg44
Ba3AsP Ba3SbAs Ba5P4 Ba5As4
2022-06-26 04:12:42.438723
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004589062).
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 agm004589062
data_agm004589062
_cell_length_a 6.53412
_cell_length_b 6.36773
_cell_length_c 13.20189
_cell_angle_alpha 103.95545
_cell_angle_beta 104.32779
_cell_angle_gamma 90.00000
_cell_volume 515.46199
_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 0.36701 0.87141 0.73402 1.00000
Ba2 Ba 0.73704 0.74617 0.47409 1.00000
Ba3 Ba 0.09629 0.63160 0.19258 1.00000
Ba4 Ba 0.63299 0.13738 0.26598 1.00000
Ba5 Ba 0.26296 0.27209 0.52591 1.00000
Ba6 Ba 0.90371 0.43902 0.80742 1.00000
Ba7 Ba 0.50000 0.30341 0.00000 1.00000
Sb1 Sb 0.00000 0.05440 0.00000 1.00000
As1 As 0.23052 0.74066 0.46104 1.00000
As2 As 0.76948 0.27962 0.53896 1.00000
P1 P 0.38947 0.40143 0.77893 1.00000
P2 P 0.61053 0.62250 0.22107 1.00000
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