K2Rb(TmS2)3
Alexandria ALEXAlex-ID: agm034255106 · 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
AB2C3D6_28_spg12
RbTmS2 KTmS2
2025-02-03 07:08:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034255106).
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 agm034255106
data_agm034255106
_cell_length_a 9.66351
_cell_length_b 9.66351
_cell_length_c 8.79063
_cell_angle_alpha 69.99443
_cell_angle_beta 110.00557
_cell_angle_gamma 156.05955
_cell_volume 312.07609
_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 0.16688 0.83312 0.33298 1.00000
K2 K 0.83312 0.16688 0.66702 1.00000
Rb1 Rb 0.50000 0.50000 0.00000 1.00000
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Tm2 Tm 0.16716 0.83284 0.83169 1.00000
Tm3 Tm 0.83284 0.16716 0.16831 1.00000
S1 S 0.67923 0.32077 0.05308 1.00000
S2 S 0.34469 0.65531 0.38890 1.00000
S3 S 0.32077 0.67923 0.94692 1.00000
S4 S 0.01249 0.98751 0.71765 1.00000
S5 S 0.98751 0.01249 0.28235 1.00000
S6 S 0.65531 0.34469 0.61110 1.00000
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