Na4Tl3Bi2
Alexandria ALEXAlex-ID: agm005637814 · 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
A2B3C4_773_spg12
Na2TlBi Tl
2023-06-27 11:33:01.931326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005637814).
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 agm005637814
data_agm005637814
_cell_length_a 5.19234
_cell_length_b 5.62722
_cell_length_c 10.34052
_cell_angle_alpha 83.62600
_cell_angle_beta 90.08623
_cell_angle_gamma 62.47865
_cell_volume 265.80943
_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 0.65857 0.68188 0.88772 1.00000
Na2 Na 0.01329 0.97495 0.32289 1.00000
Na3 Na 0.98671 0.02505 0.67711 1.00000
Na4 Na 0.34143 0.31812 0.11228 1.00000
Tl1 Tl 0.34039 0.32002 0.44625 1.00000
Tl2 Tl 0.00000 0.00000 0.00000 1.00000
Tl3 Tl 0.65961 0.67998 0.55375 1.00000
Bi1 Bi 0.31702 0.36461 0.77921 1.00000
Bi2 Bi 0.68298 0.63539 0.22079 1.00000
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