LaNd2Au3
Alexandria ALEXAlex-ID: agm003420249 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_877_spg63
NdAu LaAu
2022-02-13 11:39:50.546937
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003420249).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003420249
data_agm003420249
_cell_length_a 4.50826
_cell_length_b 6.63862
_cell_length_c 11.49986
_cell_angle_alpha 90.00000
_cell_angle_beta 101.30394
_cell_angle_gamma 90.00000
_cell_volume 337.49808
_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 0.32021 0.75000 0.64042 1.00000
La2 La 0.67979 0.25000 0.35958 1.00000
Nd1 Nd 0.14117 0.75000 0.28235 1.00000
Nd2 Nd 0.85883 0.25000 0.71765 1.00000
Nd3 Nd 0.97203 0.75000 0.94405 1.00000
Nd4 Nd 0.02797 0.25000 0.05595 1.00000
Au1 Au 0.43344 0.46442 0.86689 1.00000
Au2 Au 0.56656 0.53558 0.13311 1.00000
Au3 Au 0.43344 0.03558 0.86689 1.00000
Au4 Au 0.56656 0.96442 0.13311 1.00000
Au5 Au 0.73052 0.75000 0.46104 1.00000
Au6 Au 0.26948 0.25000 0.53896 1.00000
获取直接链接