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K10AgAu4

Alexandria ALEX

Alex-ID: agm006011256 · 空间群: R-3m (#166)

基础信息

化学式
K10AgAu4
Alex-ID
agm006011256
元素数
3
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
658.38
ų
晶胞参数 a
5.6872
Å
晶胞参数 b
5.6872
Å
晶胞参数 c
23.7325
Å
α 角
83.12
°
β 角
83.12
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
K10AgAu4
K
10.00 · 66.7%
Ag
1.00 · 6.7%
Au
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
-0.1338
eV/atom
校正后总能量
-28.9894
eV
原始总能量
-28.9894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
14.5166
总磁矩
2.0754
μB

其他信息

原型 ID

AB4C10_8_spg166

分解产物

K2Ag3 K5Au3 K

计算时间

2023-08-08 04:26:45.741057

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006011256).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006011256
data_agm006011256
_cell_length_a     5.68722
_cell_length_b     5.68722
_cell_length_c     23.73254
_cell_angle_alpha  83.11834
_cell_angle_beta   83.11834
_cell_angle_gamma  60.00000
_cell_volume       658.38244
_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
  K1 K 0.94792 0.94792 0.15625 1.00000
  K2 K 0.15023 0.15023 0.54930 1.00000
  K3 K 0.54930 0.54930 0.35209 1.00000
  K4 K 0.35196 0.35196 0.94412 1.00000
  K5 K 0.75120 0.75120 0.74639 1.00000
  K6 K 0.64804 0.64804 0.05588 1.00000
  K7 K 0.84977 0.84977 0.45070 1.00000
  K8 K 0.24880 0.24880 0.25361 1.00000
  K9 K 0.05208 0.05208 0.84375 1.00000
  K10 K 0.45070 0.45070 0.64791 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.40149 0.40149 0.79554 1.00000
  Au2 Au 0.80047 0.80047 0.59859 1.00000
  Au3 Au 0.19953 0.19953 0.40141 1.00000
  Au4 Au 0.59851 0.59851 0.20446 1.00000
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