Cs2AuF6

Alexandria ALEX

Alex-ID: agm047790730 · 空间群: P4_2/mnm (#136)

Alexandria Database API

基础信息

化学式

Cs2AuF6

Alex-ID

agm047790730

元素数

位点数

空间群

P4_2/mnm (#136)

晶系

tetragonal

体积

400.32

Å³

晶胞参数 a

6.6673

晶胞参数 b

6.6791

晶胞参数 c

11.1929

α 角

53.43

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

Cs2AuF6

4.00 · 22.2%

2.00 · 11.1%

12.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1864

eV/atom

校正后总能量

-66.3827

原始总能量

-66.3827

电子结构

间接带隙

0.4977

直接带隙

0.4977

费米能级态密度

-0.3074

总磁矩

2.0011

μB

其他信息

原型 ID

AB2C6_7_spg14

分解产物

Cs2AuF6

计算时间

2024-11-01 19:25:05.353061

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: agm047790730).

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 agm047790730
data_agm047790730
_cell_length_a     6.66735
_cell_length_b     6.67913
_cell_length_c     11.19290
_cell_angle_alpha  53.43030
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       400.31619
_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 0.50063 0.75060 0.24973 1.00000
  Cs2 Cs 0.00063 0.24940 0.25027 1.00000
  Cs3 Cs 0.99937 0.75060 0.74973 1.00000
  Cs4 Cs 0.49937 0.24940 0.75027 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  F1 F 0.99818 0.28339 0.71988 1.00000
  F2 F 0.21210 0.71122 0.49923 1.00000
  F3 F 0.26910 0.26501 0.00260 1.00000
  F4 F 0.76910 0.73499 0.49740 1.00000
  F5 F 0.71210 0.28878 0.00077 1.00000
  F6 F 0.49818 0.71661 0.78012 1.00000
  F7 F 0.00182 0.71661 0.28012 1.00000
  F8 F 0.78790 0.28878 0.50077 1.00000
  F9 F 0.73090 0.73499 0.99740 1.00000
  F10 F 0.23090 0.26501 0.50260 1.00000
  F11 F 0.28790 0.71122 0.99923 1.00000
  F12 F 0.50182 0.28339 0.21988 1.00000

获取直接链接