LaP3Au2
Alexandria ALEXAlex-ID: agm005232161 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4497_spg62
PAu LaP
2023-05-10 06:01:21.736214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232161).
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 agm005232161
data_agm005232161
_cell_length_a 4.05755
_cell_length_b 9.85248
_cell_length_c 13.33777
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 533.20356
_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 0.75000 0.49184 0.15074 1.00000
La2 La 0.25000 0.50816 0.84926 1.00000
La3 La 0.25000 0.00816 0.65074 1.00000
La4 La 0.75000 0.99184 0.34926 1.00000
P1 P 0.75000 0.29918 0.33869 1.00000
P2 P 0.25000 0.70082 0.66131 1.00000
P3 P 0.25000 0.20082 0.83869 1.00000
P4 P 0.75000 0.79918 0.16131 1.00000
P5 P 0.75000 0.50931 0.37751 1.00000
P6 P 0.25000 0.49069 0.62249 1.00000
P7 P 0.25000 0.99069 0.87751 1.00000
P8 P 0.75000 0.00931 0.12249 1.00000
P9 P 0.75000 0.16130 0.54827 1.00000
P10 P 0.25000 0.83870 0.45173 1.00000
P11 P 0.25000 0.33870 0.04827 1.00000
P12 P 0.75000 0.66130 0.95173 1.00000
Au1 Au 0.75000 0.27330 0.94384 1.00000
Au2 Au 0.25000 0.72670 0.05616 1.00000
Au3 Au 0.25000 0.22670 0.44384 1.00000
Au4 Au 0.75000 0.77330 0.55616 1.00000
Au5 Au 0.75000 0.36435 0.65355 1.00000
Au6 Au 0.25000 0.63565 0.34645 1.00000
Au7 Au 0.25000 0.13565 0.15355 1.00000
Au8 Au 0.75000 0.86435 0.84645 1.00000
