BaIn5Au3
Alexandria ALEXAlex-ID: agm055595445 · 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
AB3C5_58_spg62
Ba4In13Au9 BaIn3Au In2Au
2025-02-24 16:29:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm055595445).
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 agm055595445
data_agm055595445
_cell_length_a 4.67545
_cell_length_b 13.20675
_cell_length_c 14.66273
_cell_angle_alpha 90.00000
_cell_angle_beta 90.01441
_cell_angle_gamma 90.00000
_cell_volume 905.38658
_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
Ba1 Ba 0.74988 0.89952 0.70266 1.00000
Ba2 Ba 0.25012 0.10048 0.29734 1.00000
Ba3 Ba 0.25012 0.39952 0.79734 1.00000
Ba4 Ba 0.74988 0.60048 0.20266 1.00000
In1 In 0.74981 0.40947 0.99187 1.00000
In2 In 0.25019 0.59053 0.00813 1.00000
In3 In 0.25019 0.90947 0.50813 1.00000
In4 In 0.74981 0.09053 0.49187 1.00000
In5 In 0.75034 0.60429 0.69256 1.00000
In6 In 0.24966 0.39571 0.30744 1.00000
In7 In 0.24966 0.10429 0.80744 1.00000
In8 In 0.75034 0.89571 0.19256 1.00000
In9 In 0.74963 0.01594 0.92865 1.00000
In10 In 0.25037 0.98406 0.07135 1.00000
In11 In 0.25037 0.51594 0.57135 1.00000
In12 In 0.74963 0.48406 0.42865 1.00000
In13 In 0.75002 0.78296 0.98380 1.00000
In14 In 0.24998 0.21704 0.01620 1.00000
In15 In 0.24998 0.28296 0.51620 1.00000
In16 In 0.75002 0.71704 0.48380 1.00000
In17 In 0.74964 0.20377 0.68640 1.00000
In18 In 0.25036 0.79623 0.31360 1.00000
In19 In 0.25036 0.70377 0.81360 1.00000
In20 In 0.74964 0.29623 0.18640 1.00000
Au1 Au 0.75038 0.59283 0.88698 1.00000
Au2 Au 0.24962 0.40717 0.11302 1.00000
Au3 Au 0.24962 0.09283 0.61302 1.00000
Au4 Au 0.75038 0.90717 0.38698 1.00000
Au5 Au 0.74990 0.22704 0.88563 1.00000
Au6 Au 0.25010 0.77296 0.11437 1.00000
Au7 Au 0.25010 0.72704 0.61437 1.00000
Au8 Au 0.74990 0.27296 0.38563 1.00000
Au9 Au 0.75059 0.39519 0.60973 1.00000
Au10 Au 0.24941 0.60481 0.39027 1.00000
Au11 Au 0.24941 0.89519 0.89027 1.00000
Au12 Au 0.75059 0.10481 0.10973 1.00000
