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K4Rb3Au

Alexandria ALEX

Alex-ID: agm005990873 · 空间群: Pmmn (#59)

基础信息

化学式
K4Rb3Au
Alex-ID
agm005990873
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
1,055.92
ų
晶胞参数 a
6.4449
Å
晶胞参数 b
11.7355
Å
晶胞参数 c
13.9608
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K4Rb3Au
K
8.00 · 50.0%
Au
2.00 · 12.5%
Rb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
-0.0237
eV/atom
校正后总能量
-21.5574
eV
原始总能量
-21.5574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0624
eV
费米能级态密度
10.7767
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_398_spg59

分解产物

K5Au3 K Rb

计算时间

2023-09-27 20:19:17.540461

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: agm005990873).

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 agm005990873
data_agm005990873
_cell_length_a     6.44495
_cell_length_b     11.73554
_cell_length_c     13.96078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1055.92314
_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 0.06481 0.88747 0.00000 1.00000
  K2 K 0.56427 0.47100 0.00000 1.00000
  K3 K 0.06445 0.17507 0.22130 1.00000
  K4 K 0.56445 0.82493 0.27870 1.00000
  K5 K 0.06427 0.52900 0.50000 1.00000
  K6 K 0.56481 0.11253 0.50000 1.00000
  K7 K 0.56445 0.82493 0.72130 1.00000
  K8 K 0.06445 0.17507 0.77870 1.00000
  Au1 Au 0.06451 0.33451 0.00000 1.00000
  Au2 Au 0.56451 0.66549 0.50000 1.00000
  Rb1 Rb 0.56453 0.14440 0.00000 1.00000
  Rb2 Rb 0.06412 0.57509 0.16689 1.00000
  Rb3 Rb 0.56412 0.42491 0.33311 1.00000
  Rb4 Rb 0.06453 0.85560 0.50000 1.00000
  Rb5 Rb 0.56412 0.42491 0.66689 1.00000
  Rb6 Rb 0.06412 0.57509 0.83311 1.00000
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