LiTh2Br8
Alexandria ALEXAlex-ID: agm005962908 · 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
AB2C8_17_spg12
ThBr2 ThBr4 LiBr
2023-09-26 20:37:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962908).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005962908
data_agm005962908
_cell_length_a 6.01573
_cell_length_b 7.77254
_cell_length_c 7.77254
_cell_angle_alpha 107.94612
_cell_angle_beta 98.27162
_cell_angle_gamma 98.27163
_cell_volume 335.24101
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.50000 0.31871 0.68129 1.00000
Th2 Th 0.50000 0.68129 0.31871 1.00000
Br1 Br 0.39332 0.92843 0.66496 1.00000
Br2 Br 0.39332 0.66496 0.92843 1.00000
Br3 Br 0.80984 0.62537 0.62537 1.00000
Br4 Br 1.00000 0.78111 0.21889 1.00000
Br5 Br 0.00000 0.21889 0.78111 1.00000
Br6 Br 0.19016 0.37463 0.37463 1.00000
Br7 Br 0.60668 0.33504 0.07157 1.00000
Br8 Br 0.60668 0.07157 0.33504 1.00000
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