RbLi2Se9
Alexandria ALEXAlex-ID: agm101118564 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_690_spg1
RbSe4 Li2Se Se
2025-05-19 23:35:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101118564).
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 agm101118564
data_agm101118564
_cell_length_a 4.87104
_cell_length_b 8.16961
_cell_length_c 9.69452
_cell_angle_alpha 64.04452
_cell_angle_beta 88.87691
_cell_angle_gamma 91.14446
_cell_volume 346.63406
_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
Rb1 Rb 0.97628 0.00463 0.99964 1.00000
Li1 Li 0.32605 0.70346 0.61212 1.00000
Li2 Li 0.69533 0.32968 0.34373 1.00000
Se1 Se 0.64161 0.77308 0.36432 1.00000
Se2 Se 0.90241 0.52307 0.53184 1.00000
Se3 Se 0.11044 0.43335 0.12127 1.00000
Se4 Se 0.60542 0.38814 0.75147 1.00000
Se5 Se 0.33447 0.14523 0.63024 1.00000
Se6 Se 0.34412 0.15527 0.23972 1.00000
Se7 Se 0.42585 0.63430 0.18197 1.00000
Se8 Se 0.00308 0.01402 0.49855 1.00000
Se9 Se 0.63496 0.89577 0.72514 1.00000
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