K4Rb5Tl2
Alexandria ALEXAlex-ID: agm005679658 · 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
A2B4C5_919_spg12
K10Tl7 K Rb
2023-06-21 22:33:16.515453
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679658).
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 agm005679658
data_agm005679658
_cell_length_a 5.02851
_cell_length_b 12.38777
_cell_length_c 12.69448
_cell_angle_alpha 81.84557
_cell_angle_beta 101.42345
_cell_angle_gamma 89.99997
_cell_volume 766.94212
_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 0.37246 0.54332 0.74491 1.00000
K2 K 0.99860 0.32101 0.99720 1.00000
K3 K 0.62754 0.45668 0.25509 1.00000
K4 K 0.00140 0.67899 0.00280 1.00000
Rb1 Rb 0.82451 0.24522 0.64903 1.00000
Rb2 Rb 0.17549 0.75478 0.35097 1.00000
Rb3 Rb 0.82471 0.85880 0.64942 1.00000
Rb4 Rb 0.50000 0.00000 0.00000 1.00000
Rb5 Rb 0.17529 0.14120 0.35058 1.00000
Tl1 Tl 0.23656 0.43308 0.47311 1.00000
Tl2 Tl 0.76344 0.56692 0.52689 1.00000
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