ThNiBi
Alexandria ALEXAlex-ID: agm005694839 · 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
ABC_46_spg71
Th2Ni2Bi Th3Ni3Bi4
2023-06-17 22:33:41.053658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694839).
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 agm005694839
data_agm005694839
_cell_length_a 4.47909
_cell_length_b 6.19241
_cell_length_c 6.19241
_cell_angle_alpha 77.48857
_cell_angle_beta 68.79783
_cell_angle_gamma 68.79782
_cell_volume 148.56012
_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
Th1 Th 1.00000 0.64354 0.35646 1.00000
Th2 Th 0.50000 0.15551 0.84449 1.00000
Ni1 Ni 0.34453 0.63174 0.67920 1.00000
Ni2 Ni 0.65547 0.32080 0.36826 1.00000
Bi1 Bi 0.25457 0.05937 0.43148 1.00000
Bi2 Bi 0.74543 0.56852 0.94063 1.00000
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