La2BrNCl
Alexandria ALEXAlex-ID: agm021978759 · 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
ABCD2_46_spg2
La2NCl La2Br2NCl
2025-02-03 14:46:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021978759).
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 agm021978759
data_agm021978759
_cell_length_a 8.37877
_cell_length_b 8.37877
_cell_length_c 8.93621
_cell_angle_alpha 66.22564
_cell_angle_beta 113.77436
_cell_angle_gamma 151.24761
_cell_volume 274.39937
_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 0.40026 0.59974 0.68410 1.00000
La2 La 0.59974 0.40026 0.31590 1.00000
La3 La 0.90277 0.09723 0.32528 1.00000
La4 La 0.09723 0.90277 0.67472 1.00000
Br1 Br 0.39502 0.60498 0.04644 1.00000
Br2 Br 0.60498 0.39502 0.95356 1.00000
N1 N 0.05818 0.94182 0.38758 1.00000
N2 N 0.94182 0.05818 0.61242 1.00000
Cl1 Cl 0.73801 0.26199 0.66556 1.00000
Cl2 Cl 0.26199 0.73801 0.33444 1.00000
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