K2RbAu3

Alexandria ALEX

Alex-ID: agm005678489 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

K2RbAu3

Alex-ID

agm005678489

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

1,001.43

Å³

晶胞参数 a

11.2300

晶胞参数 b

11.2300

晶胞参数 c

11.2300

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

K2RbAu3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1437

eV/atom

形成能

-0.1807

eV/atom

校正后总能量

-56.3539

原始总能量

-56.3539

电子结构

间接带隙

1.0104

直接带隙

1.0104

费米能级态密度

-0.0075

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_620_spg227

分解产物

RbAu KAu

计算时间

2023-08-18 23:03:00.270133

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: agm005678489).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005678489
data_agm005678489
_cell_length_a     11.22996
_cell_length_b     11.22996
_cell_length_c     11.22996
_cell_angle_alpha  60.00001
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       1001.42744
_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 0.26447 0.26447 0.26447 1.00000
  K2 K 0.26447 0.70659 0.26447 1.00000
  K3 K 0.70659 0.26447 0.26447 1.00000
  K4 K 0.26447 0.26447 0.70659 1.00000
  K5 K 0.73553 0.29341 0.73553 1.00000
  K6 K 0.73553 0.73553 0.73553 1.00000
  K7 K 0.29341 0.73553 0.73553 1.00000
  K8 K 0.73553 0.73553 0.29341 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.36877 0.36877 0.88123 1.00000
  Au2 Au 0.88123 0.88123 0.36877 1.00000
  Au3 Au 0.88123 0.36877 0.36877 1.00000
  Au4 Au 0.36877 0.88123 0.88123 1.00000
  Au5 Au 0.36877 0.88123 0.36877 1.00000
  Au6 Au 0.88123 0.36877 0.88123 1.00000
  Au7 Au 0.63123 0.11877 0.11877 1.00000
  Au8 Au 0.11877 0.63123 0.63123 1.00000
  Au9 Au 0.11877 0.11877 0.63123 1.00000
  Au10 Au 0.63123 0.63123 0.11877 1.00000
  Au11 Au 0.63123 0.11877 0.63123 1.00000
  Au12 Au 0.11877 0.63123 0.11877 1.00000

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