Cs3Li2Br4
Alexandria ALEXAlex-ID: agm003340604 · 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_15_spg74
CsLiBr2 Li CsBr
2022-01-29 19:54:21.030771
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340604).
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 agm003340604
data_agm003340604
_cell_length_a 7.71890
_cell_length_b 11.97015
_cell_length_c 11.97015
_cell_angle_alpha 55.21751
_cell_angle_beta 109.09149
_cell_angle_gamma 109.09149
_cell_volume 844.23888
_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 0.88918 0.98840 0.29579 1.00000
Cs2 Cs 0.61082 0.70421 0.01160 1.00000
Cs3 Cs 0.11082 0.01160 0.70421 1.00000
Cs4 Cs 0.38918 0.29579 0.98840 1.00000
Cs5 Cs 0.25000 0.63870 0.36130 1.00000
Cs6 Cs 0.75000 0.36130 0.63870 1.00000
Li1 Li 0.49326 0.16423 0.40301 1.00000
Li2 Li 0.00674 0.59699 0.83577 1.00000
Li3 Li 0.50674 0.83577 0.59699 1.00000
Li4 Li 0.99326 0.40301 0.16423 1.00000
Br1 Br 0.39311 0.98009 0.33475 1.00000
Br2 Br 0.10689 0.66525 0.01991 1.00000
Br3 Br 0.60689 0.01991 0.66525 1.00000
Br4 Br 0.89311 0.33475 0.98009 1.00000
Br5 Br 0.22590 0.26589 0.36661 1.00000
Br6 Br 0.27410 0.63339 0.73411 1.00000
Br7 Br 0.77410 0.73411 0.63339 1.00000
Br8 Br 0.72590 0.36661 0.26589 1.00000
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