Na6BiAs2
Alexandria ALEXAlex-ID: agm005669903 · 空间群: P-31m (#162)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2917_spg65
Na3As Na3Bi NaAs
2023-07-12 21:28:41.737000
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669903).
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 agm005669903
data_agm005669903
_cell_length_a 3.46295
_cell_length_b 8.81854
_cell_length_c 8.81843
_cell_angle_alpha 120.01629
_cell_angle_beta 89.90424
_cell_angle_gamma 89.89981
_cell_volume 233.17985
_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
Na1 Na 0.76316 0.99968 0.65317 1.00000
Na2 Na 0.76315 0.65317 0.99967 1.00000
Na3 Na 0.76408 0.34693 0.34693 1.00000
Na4 Na 0.23686 0.34682 0.00031 1.00000
Na5 Na 0.23683 0.00032 0.34682 1.00000
Na6 Na 0.23593 0.65307 0.65306 1.00000
Bi1 Bi 0.00000 0.00000 1.00000 1.00000
As1 As 0.50000 0.33330 0.66667 1.00000
As2 As 0.50000 0.66670 0.33331 1.00000
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