CsK28

Alexandria ALEX

Alex-ID: agm017169658 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

CsK28

Alex-ID

agm017169658

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

2,143.95

Å³

晶胞参数 a

14.0404

晶胞参数 b

13.9261

晶胞参数 c

14.1278

α 角

109.20

β 角

109.57

γ 角

108.97

组成

元素组成（原子分数）

组成信息

化学式

CsK28

1.00 · 3.4%

28.00 · 96.6%

能量与稳定性

凸包上方能量

0.0171

eV/atom

形成能

0.0168

eV/atom

校正后总能量

-31.2307

原始总能量

-31.2307

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.1959

总磁矩

0.0000

μB

其他信息

原型 ID

AB28_1_spg8

分解产物

CsK2 K

计算时间

2025-02-27 10:32:20

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: agm017169658).

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 agm017169658
data_agm017169658
_cell_length_a     14.04043
_cell_length_b     13.92608
_cell_length_c     14.12777
_cell_angle_alpha  109.19963
_cell_angle_beta   109.56765
_cell_angle_gamma  108.97196
_cell_volume       2143.95141
_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 0.40705 0.72309 0.40677 1.00000
  K1 K 0.65082 0.64124 0.65160 1.00000
  K2 K 0.99899 0.00084 0.99900 1.00000
  K3 K 0.00065 0.36226 0.00110 1.00000
  K4 K 0.68301 0.27467 0.68269 1.00000
  K5 K 0.31369 0.00553 0.59747 1.00000
  K6 K 0.40738 0.40877 0.72169 1.00000
  K7 K 0.99650 0.59380 0.31703 1.00000
  K8 K 0.99656 0.99628 0.35802 1.00000
  K9 K 0.27573 0.68191 0.68509 1.00000
  K10 K 0.59011 0.31657 0.99915 1.00000
  K11 K 0.99939 0.31665 0.59055 1.00000
  K12 K 0.68489 0.68173 0.27523 1.00000
  K13 K 0.35876 0.99624 0.99708 1.00000
  K14 K 0.31695 0.59273 0.99624 1.00000
  K15 K 0.72249 0.41015 0.40826 1.00000
  K16 K 0.59860 0.00557 0.31390 1.00000
  K17 K 0.18329 0.82000 0.18278 1.00000
  K18 K 0.38000 0.18590 0.37995 1.00000
  K19 K 0.62883 0.00552 0.81676 1.00000
  K20 K 0.17917 0.36360 0.37234 1.00000
  K21 K 0.80965 0.62044 0.99952 1.00000
  K22 K 0.62602 0.81042 0.00020 1.00000
  K23 K 0.81358 0.19289 0.18921 1.00000
  K24 K 0.18987 0.19303 0.81466 1.00000
  K25 K 0.00029 0.81006 0.62583 1.00000
  K26 K 0.99980 0.62155 0.80999 1.00000
  K27 K 0.37147 0.36285 0.17886 1.00000
  K28 K 0.81644 0.00569 0.62900 1.00000

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