Cs3K3Au4

Alexandria ALEX

Alex-ID: agm005687544 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Cs3K3Au4

Alex-ID

agm005687544

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

421.70

Å³

晶胞参数 a

5.1551

晶胞参数 b

9.0449

晶胞参数 c

9.0449

α 角

89.22

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

Cs3K3Au4

3.00 · 30.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0330

eV/atom

形成能

-0.2499

eV/atom

校正后总能量

-21.4840

原始总能量

-21.4840

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

5.2640

总磁矩

0.4743

μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

Cs2K3Au4 K5Au3 Cs2Au

计算时间

2023-06-30 12:20:33.550388

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: agm005687544).

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

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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 agm005687544
data_agm005687544
_cell_length_a     5.15511
_cell_length_b     9.04488
_cell_length_c     9.04488
_cell_angle_alpha  89.21903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.69942
_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
  Cs1 Cs 0.50000 0.83605 0.16395 1.00000
  Cs2 Cs 0.50000 0.33224 0.33492 1.00000
  Cs3 Cs 0.50000 0.66508 0.66776 1.00000
  K1 K 0.00000 0.49464 0.99686 1.00000
  K2 K 0.00000 0.00314 0.50536 1.00000
  K3 K 0.50000 0.16484 0.83516 1.00000
  Au1 Au 0.00000 0.61123 0.38877 1.00000
  Au2 Au 0.00000 0.37547 0.62453 1.00000
  Au3 Au 0.00000 0.89498 0.87765 1.00000
  Au4 Au 0.00000 0.12235 0.10502 1.00000

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