BaLa2Bi9
Alexandria ALEXAlex-ID: agm101577206 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_107_spg65
BaBi2 BaLa4Bi15 Bi
2025-05-18 10:53:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101577206).
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 agm101577206
data_agm101577206
_cell_length_a 10.91234
_cell_length_b 10.91234
_cell_length_c 4.04419
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 417.05944
_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 0.00000 0.00000 0.00000 1.00000
La1 La 0.33333 0.66667 0.00000 1.00000
La2 La 0.66667 0.33333 0.00000 1.00000
Bi1 Bi 0.18382 0.81618 0.50000 1.00000
Bi2 Bi 0.00000 0.50000 0.00000 1.00000
Bi3 Bi 0.50000 0.50000 0.00000 1.00000
Bi4 Bi 0.18382 0.36765 0.50000 1.00000
Bi5 Bi 0.81618 0.18382 0.50000 1.00000
Bi6 Bi 0.36765 0.18382 0.50000 1.00000
Bi7 Bi 0.81618 0.63235 0.50000 1.00000
Bi8 Bi 0.50000 0.00000 0.00000 1.00000
Bi9 Bi 0.63235 0.81618 0.50000 1.00000
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