Lu3I7Br2
Alexandria ALEXAlex-ID: agm101548554 · 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
A2B3C7_779_spg1
LuI3 LuBr3
2025-05-15 18:45:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101548554).
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 agm101548554
data_agm101548554
_cell_length_a 7.59736
_cell_length_b 7.65015
_cell_length_c 12.36512
_cell_angle_alpha 73.86424
_cell_angle_beta 65.02564
_cell_angle_gamma 60.53401
_cell_volume 564.95468
_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
Lu1 Lu 0.85942 0.34050 0.97776 1.00000
Lu2 Lu 0.84302 0.74811 0.54692 1.00000
Lu3 Lu 0.18864 0.05465 0.54782 1.00000
I1 I 0.25510 0.78105 0.39396 1.00000
I2 I 0.97721 0.42226 0.40168 1.00000
I3 I 0.15831 0.97935 0.04774 1.00000
I4 I 0.61024 0.07021 0.39523 1.00000
I5 I 0.08087 0.37938 0.70405 1.00000
I6 I 0.42521 0.73759 0.70471 1.00000
I7 I 0.78660 0.01357 0.70772 1.00000
Br1 Br 0.80811 0.64422 0.05505 1.00000
Br2 Br 0.50726 0.32911 0.01735 1.00000
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