Cs3K8H

Alexandria ALEX

Alex-ID: agm006519971 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Cs3K8H

Alex-ID

agm006519971

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

1,799.36

Å³

晶胞参数 a

13.4616

晶胞参数 b

13.4616

晶胞参数 c

11.4656

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs3K8H

6.00 · 25.0%

16.00 · 66.7%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0811

eV/atom

形成能

0.0344

eV/atom

校正后总能量

-28.4279

原始总能量

-28.4279

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.4365

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C8_6_spg186

分解产物

CsK2 KH K

计算时间

2024-03-01 17:56:20.611568

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: agm006519971).

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 agm006519971
data_agm006519971
_cell_length_a     13.46155
_cell_length_b     13.46155
_cell_length_c     11.46563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1799.36268
_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 0.15045 0.30089 0.26815 1.00000
  Cs2 Cs 0.69911 0.84955 0.26815 1.00000
  Cs3 Cs 0.15045 0.84955 0.26815 1.00000
  Cs4 Cs 0.84955 0.69911 0.76815 1.00000
  Cs5 Cs 0.30089 0.15045 0.76815 1.00000
  Cs6 Cs 0.84955 0.15045 0.76815 1.00000
  K1 K 0.44346 0.88693 0.99602 1.00000
  K2 K 0.11307 0.55654 0.99602 1.00000
  K3 K 0.44346 0.55654 0.99602 1.00000
  K4 K 0.55654 0.11307 0.49602 1.00000
  K5 K 0.88693 0.44346 0.49602 1.00000
  K6 K 0.55654 0.44346 0.49602 1.00000
  K7 K 0.77940 0.55879 0.16168 1.00000
  K8 K 0.44121 0.22060 0.16168 1.00000
  K9 K 0.77940 0.22060 0.16168 1.00000
  K10 K 0.22060 0.44121 0.66168 1.00000
  K11 K 0.55879 0.77940 0.66168 1.00000
  K12 K 0.22060 0.77940 0.66168 1.00000
  K13 K 0.33333 0.66667 0.33250 1.00000
  K14 K 0.66667 0.33333 0.83250 1.00000
  K15 K 0.00000 0.00000 0.01649 1.00000
  K16 K 0.00000 0.00000 0.51649 1.00000
  H1 H 0.33333 0.66667 0.10046 1.00000
  H2 H 0.66667 0.33333 0.60046 1.00000

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