Cs3(Na2Tl)2
Alexandria ALEXAlex-ID: agm005663704 · 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_858_spg15
Na2Tl Cs
2023-06-27 12:00:50.722424
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005663704).
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 agm005663704
data_agm005663704
_cell_length_a 9.50625
_cell_length_b 12.15184
_cell_length_c 10.84288
_cell_angle_alpha 55.91937
_cell_angle_beta 74.27413
_cell_angle_gamma 90.00012
_cell_volume 980.30621
_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 0.86106 0.78736 0.23975 1.00000
Cs2 Cs 0.63894 0.02711 0.76025 1.00000
Cs3 Cs 0.13894 0.21264 0.76025 1.00000
Cs4 Cs 0.36106 0.97289 0.23975 1.00000
Cs5 Cs 0.25000 0.43502 1.00000 1.00000
Cs6 Cs 0.75000 0.56498 0.00000 1.00000
Na1 Na 0.31630 0.56694 0.28991 1.00000
Na2 Na 0.18370 0.85685 0.71009 1.00000
Na3 Na 0.68370 0.43306 0.71009 1.00000
Na4 Na 0.81630 0.14315 0.28991 1.00000
Na5 Na 0.06821 0.60860 0.59833 1.00000
Na6 Na 0.43179 0.20693 0.40167 1.00000
Na7 Na 0.93179 0.39140 0.40167 1.00000
Na8 Na 0.56821 0.79307 0.59833 1.00000
Tl1 Tl 0.42041 0.58779 0.54553 1.00000
Tl2 Tl 0.07959 0.13332 0.45447 1.00000
Tl3 Tl 0.57959 0.41221 0.45447 1.00000
Tl4 Tl 0.92041 0.86668 0.54553 1.00000
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