Cs5Na6Tl
Alexandria ALEXAlex-ID: agm006136201 · 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
AB5C6_127_spg12
Na5Tl2 Cs Na
2023-09-02 01:08:29.936569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136201).
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 agm006136201
data_agm006136201
_cell_length_a 10.64123
_cell_length_b 8.57383
_cell_length_c 10.60017
_cell_angle_alpha 66.14521
_cell_angle_beta 79.55900
_cell_angle_gamma 63.37790
_cell_volume 790.72734
_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
Cs1 Cs 0.50000 0.20235 0.59530 1.00000
Cs2 Cs 0.00000 0.63192 0.73615 1.00000
Cs3 Cs 1.00000 0.36808 0.26385 1.00000
Cs4 Cs 0.50000 0.50000 0.00000 1.00000
Cs5 Cs 0.50000 0.79765 0.40470 1.00000
Na1 Na 0.70374 0.94884 1.00000 1.00000
Na2 Na 0.82313 0.99620 0.28651 1.00000
Na3 Na 0.17687 0.71729 0.28651 1.00000
Na4 Na 0.17687 0.00380 0.71349 1.00000
Na5 Na 0.82313 0.28271 0.71349 1.00000
Na6 Na 0.29626 0.05116 0.00000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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