CaGa8GeAu4
Alexandria ALEXAlex-ID: agm018501244 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_20_spg139
CaGa3Au CaGeAu Ga2Au Ge
2024-12-02 23:38:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018501244).
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 agm018501244
data_agm018501244
_cell_length_a 6.14545
_cell_length_b 6.14545
_cell_length_c 15.57667
_cell_angle_alpha 78.58461
_cell_angle_beta 101.41539
_cell_angle_gamma 89.65626
_cell_volume 564.60836
_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
Ca1 Ca 0.25003 0.25003 0.00000 1.00000
Ca2 Ca 0.74997 0.74997 0.00000 1.00000
Ga1 Ga 0.40142 0.59858 0.81274 1.00000
Ga2 Ga 0.59858 0.40142 0.18726 1.00000
Ga3 Ga 0.91147 0.08853 0.81274 1.00000
Ga4 Ga 0.91283 0.59760 0.81357 1.00000
Ga5 Ga 0.59760 0.91283 0.18643 1.00000
Ga6 Ga 0.08853 0.91147 0.18726 1.00000
Ga7 Ga 0.08717 0.40240 0.18643 1.00000
Ga8 Ga 0.40240 0.08717 0.81357 1.00000
Ga9 Ga 0.30338 0.69662 0.60542 1.00000
Ga10 Ga 0.69662 0.30338 0.39458 1.00000
Ga11 Ga 0.80275 0.19725 0.60553 1.00000
Ga12 Ga 0.80140 0.69784 0.60450 1.00000
Ga13 Ga 0.69784 0.80140 0.39550 1.00000
Ga14 Ga 0.19725 0.80275 0.39447 1.00000
Ga15 Ga 0.19860 0.30216 0.39550 1.00000
Ga16 Ga 0.30216 0.19860 0.60450 1.00000
Ge1 Ge 0.29396 0.70604 0.08859 1.00000
Ge2 Ge 0.70604 0.29396 0.91141 1.00000
Au1 Au 0.21043 0.78957 0.91961 1.00000
Au2 Au 0.78957 0.21043 0.08039 1.00000
Au3 Au 0.00000 0.00000 0.50000 1.00000
Au4 Au 0.10489 0.39506 0.70923 1.00000
Au5 Au 0.89511 0.60494 0.29077 1.00000
Au6 Au 0.60494 0.89511 0.70923 1.00000
Au7 Au 0.39506 0.10489 0.29077 1.00000
Au8 Au 0.50000 0.50000 0.50000 1.00000
