Na6SrTl4
Alexandria ALEXAlex-ID: agm003662314 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_181_spg121
Na2Tl SrTl
2022-04-08 11:57:13.817652
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003662314).
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 agm003662314
data_agm003662314
_cell_length_a 8.35868
_cell_length_b 8.35868
_cell_length_c 8.35868
_cell_angle_alpha 84.32450
_cell_angle_beta 123.32909
_cell_angle_gamma 123.32909
_cell_volume 390.07809
_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 0.00000 0.90101 0.51279 1.00000
Na2 Na 0.00000 0.51279 0.90101 1.00000
Na3 Na 0.61178 0.09899 0.09899 1.00000
Na4 Na 0.50000 0.00000 0.50000 1.00000
Na5 Na 0.38822 0.48721 0.48721 1.00000
Na6 Na 0.50000 0.50000 0.00000 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 1.00000 0.26173 0.58796 1.00000
Tl2 Tl 0.67377 0.41204 0.41204 1.00000
Tl3 Tl 1.00000 0.58796 0.26173 1.00000
Tl4 Tl 0.32623 0.73827 0.73827 1.00000
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