Na6UBi8
Alexandria ALEXAlex-ID: agm072425010 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_134_spg166
U2Bi Bi NaBi
2024-10-06 19:17:38.414041
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072425010).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072425010
data_agm072425010
_cell_length_a 8.60337
_cell_length_b 8.60337
_cell_length_c 8.60337
_cell_angle_alpha 66.68170
_cell_angle_beta 66.68170
_cell_angle_gamma 66.68170
_cell_volume 514.97795
_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 0.14044 0.68340 0.44293 1.00000
Na2 Na 0.44293 0.14044 0.68340 1.00000
Na3 Na 0.68340 0.44293 0.14044 1.00000
Na4 Na 0.85956 0.31660 0.55707 1.00000
Na5 Na 0.55707 0.85956 0.31660 1.00000
Na6 Na 0.31660 0.55707 0.85956 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.17243 0.17243 0.17243 1.00000
Bi2 Bi 0.82757 0.82757 0.82757 1.00000
Bi3 Bi 0.81156 0.04557 0.38347 1.00000
Bi4 Bi 0.38347 0.81156 0.04557 1.00000
Bi5 Bi 0.04557 0.38347 0.81156 1.00000
Bi6 Bi 0.18844 0.95443 0.61653 1.00000
Bi7 Bi 0.61653 0.18844 0.95443 1.00000
Bi8 Bi 0.95443 0.61653 0.18844 1.00000
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