BaNa7Tl5
Alexandria ALEXAlex-ID: agm003679986 · 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
AB5C7_45_spg44
Na5Tl2 Na2Tl BaTl2
2022-04-10 07:13:34.633384
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003679986).
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 agm003679986
data_agm003679986
_cell_length_a 6.59879
_cell_length_b 8.60370
_cell_length_c 8.60370
_cell_angle_alpha 81.80467
_cell_angle_beta 67.45022
_cell_angle_gamma 67.45022
_cell_volume 416.62596
_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 0.02141 0.97859 0.97859 1.00000
Na1 Na 0.66596 0.33404 0.33404 1.00000
Na2 Na 0.35089 0.64911 0.64911 1.00000
Na3 Na 0.98844 0.36141 0.66172 1.00000
Na4 Na 0.98844 0.66172 0.36141 1.00000
Na5 Na 0.28164 0.21836 0.21836 1.00000
Na6 Na 0.50238 0.78278 0.21246 1.00000
Na7 Na 0.50238 0.21246 0.78278 1.00000
Tl1 Tl 0.49185 0.00136 0.50258 1.00000
Tl2 Tl 0.00422 0.00136 0.50258 1.00000
Tl3 Tl 0.49185 0.50258 0.00136 1.00000
Tl4 Tl 0.00422 0.50258 0.00136 1.00000
Tl5 Tl 0.70634 0.79366 0.79366 1.00000
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