Cs3K4Ge3BF22

Alexandria ALEX

Alex-ID: agm010965801 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Cs3K4Ge3BF22

Alex-ID

agm010965801

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

625.27

Å³

晶胞参数 a

11.3664

晶胞参数 b

11.3664

晶胞参数 c

11.3664

α 角

148.53

β 角

124.43

γ 角

65.27

组成

元素组成（原子分数）

组成信息

化学式

Cs3K4Ge3BF22

3.00 · 9.1%

4.00 · 12.1%

3.00 · 9.1%

1.00 · 3.0%

22.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1198

eV/atom

校正后总能量

-161.7122

原始总能量

-161.7122

电子结构

间接带隙

5.9474

直接带隙

5.9522

费米能级态密度

0.0000

总磁矩

0.3978

μB

其他信息

原型 ID

AB3C3D4E22_0_spg44

分解产物

Cs3K4Ge3BF22

计算时间

2024-08-25 00:09:20.674263

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: agm010965801).

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 agm010965801
data_agm010965801
_cell_length_a     11.36640
_cell_length_b     11.36640
_cell_length_c     11.36640
_cell_angle_alpha  148.53114
_cell_angle_beta   124.43388
_cell_angle_gamma  65.26772
_cell_volume       625.27093
_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 0.64930 0.87094 0.77835 1.00000
  Cs2 Cs 0.90741 0.12906 0.77835 1.00000
  Cs3 Cs 0.45062 0.50000 0.95062 1.00000
  K1 K 0.18097 0.82667 0.35430 1.00000
  K2 K 0.23939 0.64117 0.59821 1.00000
  K3 K 0.95704 0.35883 0.59821 1.00000
  K4 K 0.52764 0.17333 0.35430 1.00000
  Ge1 Ge 0.30629 0.29022 0.01607 1.00000
  Ge2 Ge 0.20887 0.00000 0.20887 1.00000
  Ge3 Ge 0.72585 0.70978 0.01607 1.00000
  B1 B 0.81572 0.50000 0.31572 1.00000
  F1 F 0.21250 0.43642 0.20080 1.00000
  F2 F 0.14682 0.72275 0.00613 1.00000
  F3 F 0.68066 0.85531 0.24908 1.00000
  F4 F 0.39377 0.14469 0.82535 1.00000
  F5 F 0.28339 0.27725 0.42407 1.00000
  F6 F 0.45619 0.27170 0.18448 1.00000
  F7 F 0.39377 0.56842 0.24908 1.00000
  F8 F 0.68066 0.43158 0.82535 1.00000
  F9 F 0.38378 0.00000 0.38378 1.00000
  F10 F 0.83056 0.43903 0.39154 1.00000
  F11 F 0.95251 0.56097 0.39154 1.00000
  F12 F 0.73818 0.68846 0.42664 1.00000
  F13 F 0.03802 0.00000 0.03802 1.00000
  F14 F 0.21250 0.01170 0.77608 1.00000
  F15 F 0.28339 0.85932 0.00613 1.00000
  F16 F 0.76438 0.56358 0.77608 1.00000
  F17 F 0.73818 0.31154 0.04971 1.00000
  F18 F 0.53618 0.69236 0.84382 1.00000
  F19 F 0.76438 0.98830 0.20080 1.00000
  F20 F 0.15145 0.30764 0.84382 1.00000
  F21 F 0.91278 0.72830 0.18448 1.00000
  F22 F 0.14682 0.14068 0.42407 1.00000

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