LaSnBr
Alexandria ALEXAlex-ID: agm005677935 · 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
ABC_386_spg166
La2Sn3 LaBr3
2023-06-17 02:07:17.521896
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677935).
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 agm005677935
data_agm005677935
_cell_length_a 5.05684
_cell_length_b 5.05683
_cell_length_c 10.25467
_cell_angle_alpha 84.34283
_cell_angle_beta 106.52282
_cell_angle_gamma 128.54842
_cell_volume 195.53052
_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
La1 La 0.87164 0.40435 0.27599 1.00000
La2 La 0.12836 0.59565 0.72401 1.00000
Sn1 Sn 0.32456 0.14288 0.46744 1.00000
Sn2 Sn 0.67544 0.85712 0.53256 1.00000
Br1 Br 0.55897 0.31903 0.87801 1.00000
Br2 Br 0.44103 0.68097 0.12199 1.00000
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