K3(Na2Tl)2
Alexandria ALEXAlex-ID: agm005643158 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1135_spg15
KNa2 K18Na46Tl31 K
2023-06-27 14:14:52.789919
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643158).
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 agm005643158
data_agm005643158
_cell_length_a 9.06061
_cell_length_b 12.95513
_cell_length_c 9.56644
_cell_angle_alpha 47.38149
_cell_angle_beta 73.10929
_cell_angle_gamma 90.00007
_cell_volume 759.19746
_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
K1 K 0.93209 0.79708 0.15196 1.00000
K2 K 0.56791 0.94904 0.84804 1.00000
K3 K 0.06791 0.20292 0.84804 1.00000
K4 K 0.43209 0.05096 0.15196 1.00000
K5 K 0.25000 0.40422 1.00000 1.00000
K6 K 0.75000 0.59578 0.00000 1.00000
Na1 Na 0.28676 0.54918 0.26638 1.00000
Na2 Na 0.21324 0.81555 0.73362 1.00000
Na3 Na 0.71324 0.45082 0.73362 1.00000
Na4 Na 0.78676 0.18445 0.26638 1.00000
Na5 Na 0.11743 0.65626 0.54235 1.00000
Na6 Na 0.38257 0.19860 0.45766 1.00000
Na7 Na 0.88257 0.34374 0.45765 1.00000
Na8 Na 0.61743 0.80140 0.54234 1.00000
Tl1 Tl 0.48833 0.64763 0.42155 1.00000
Tl2 Tl 0.01167 0.06918 0.57845 1.00000
Tl3 Tl 0.51167 0.35237 0.57845 1.00000
Tl4 Tl 0.98833 0.93082 0.42155 1.00000
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