La6Au2IBr3
Alexandria ALEXAlex-ID: agm004597293 · 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
AB2C3D6_168_spg12
La3AuI3 LaAu La2Br5 La7Au3
2022-06-26 11:43:04.084727
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004597293).
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 agm004597293
data_agm004597293
_cell_length_a 4.35657
_cell_length_b 9.04077
_cell_length_c 9.76690
_cell_angle_alpha 97.50649
_cell_angle_beta 102.88689
_cell_angle_gamma 90.00000
_cell_volume 371.61408
_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 0.32455 0.89821 0.64909 1.00000
La2 La 0.66752 0.56832 0.33505 1.00000
La3 La 0.67545 0.10179 0.35091 1.00000
La4 La 0.00395 0.27460 0.00790 1.00000
La5 La 0.99605 0.72540 0.99210 1.00000
La6 La 0.33248 0.43168 0.66495 1.00000
Au1 Au 0.83336 0.67209 0.66672 1.00000
Au2 Au 0.16664 0.32791 0.33328 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.83834 0.16643 0.67668 1.00000
Br3 Br 0.16166 0.83357 0.32332 1.00000
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