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K4Rb3Au3

Alexandria ALEX

Alex-ID: agm005681608 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
K4Rb3Au3
Alex-ID
agm005681608
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
932.89
ų
晶胞参数 a
10.6615
Å
晶胞参数 b
10.6615
Å
晶胞参数 c
10.6615
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
K4Rb3Au3
K
8.00 · 40.0%
Rb
6.00 · 30.0%
Au
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.1795
eV/atom
校正后总能量
-37.8769
eV
原始总能量
-37.8769
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.7008
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Rb5Au3 K5Au3 Rb

计算时间

2023-06-29 08:33:51.710537

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: agm005681608).

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 agm005681608
data_agm005681608
_cell_length_a     10.66147
_cell_length_b     10.66147
_cell_length_c     10.66147
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       932.88700
_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 0.00000 1.00000 0.34673 1.00000
  K2 K 0.50000 0.34673 0.50000 1.00000
  K3 K 0.65327 0.15327 0.15327 1.00000
  K4 K 0.00000 1.00000 0.84673 1.00000
  K5 K 0.84673 0.50000 1.00000 1.00000
  K6 K 0.50000 0.84673 0.50000 1.00000
  K7 K 0.34673 0.50000 1.00000 1.00000
  K8 K 0.15327 0.65327 0.65327 1.00000
  Rb1 Rb 0.62500 0.75000 0.87500 1.00000
  Rb2 Rb 0.87500 0.25000 0.62500 1.00000
  Rb3 Rb 0.12500 0.37500 0.25000 1.00000
  Rb4 Rb 0.37500 0.12500 0.75000 1.00000
  Rb5 Rb 0.25000 0.87500 0.12500 1.00000
  Rb6 Rb 0.75000 0.62500 0.37500 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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