Ba2Bi2Sb
Alexandria ALEXAlex-ID: agm003403620 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_497_spg12
Ba2Bi3 Ba2BiSb2
2022-02-11 20:57:15.319833
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003403620).
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 agm003403620
data_agm003403620
_cell_length_a 5.00153
_cell_length_b 6.98338
_cell_length_c 13.02271
_cell_angle_alpha 86.73490
_cell_angle_beta 78.92866
_cell_angle_gamma 69.01631
_cell_volume 416.74871
_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 0.69508 0.23770 0.37214 1.00000
Ba2 Ba 0.91568 0.27879 0.88985 1.00000
Ba3 Ba 0.30492 0.76230 0.62786 1.00000
Ba4 Ba 0.08432 0.72121 0.11015 1.00000
Bi1 Bi 0.03276 0.34263 0.59184 1.00000
Bi2 Bi 0.62441 0.84572 0.90547 1.00000
Bi3 Bi 0.96724 0.65737 0.40816 1.00000
Bi4 Bi 0.37559 0.15428 0.09453 1.00000
Sb1 Sb 0.58041 0.12649 0.71269 1.00000
Sb2 Sb 0.41959 0.87351 0.28731 1.00000
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