CsAsAu2
Alexandria ALEXAlex-ID: agm014773064 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1068_spg122
CsAsAu2
2025-07-01 16:39:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014773064).
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 agm014773064
data_agm014773064
_cell_length_a 6.27865
_cell_length_b 6.27809
_cell_length_c 8.81085
_cell_angle_alpha 111.02360
_cell_angle_beta 110.94395
_cell_angle_gamma 90.01737
_cell_volume 299.45834
_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
Cs1 Cs 0.87476 0.62503 0.74982 1.00000
Cs2 Cs 0.12524 0.37497 0.25018 1.00000
As1 As 0.37548 0.12400 0.74999 1.00000
As2 As 0.62452 0.87600 0.25001 1.00000
Au1 Au 0.00000 0.00000 0.50000 1.00000
Au2 Au 0.50000 0.00000 0.50000 1.00000
Au3 Au 0.50000 0.00000 0.00000 1.00000
Au4 Au 0.50000 0.50000 0.00000 1.00000
