K11P

Alexandria ALEX

Alex-ID: agm060529014 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

K11P

Alex-ID

agm060529014

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

1,555.11

Å³

晶胞参数 a

13.8685

晶胞参数 b

13.8685

晶胞参数 c

9.3256

α 角

90.00

β 角

90.00

γ 角

119.89

组成

元素组成（原子分数）

组成信息

化学式

K11P

22.00 · 91.7%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0425

eV/atom

形成能

-0.0320

eV/atom

校正后总能量

-35.8347

原始总能量

-35.8347

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

16.0730

总磁矩

0.0000

μB

其他信息

原型 ID

AB11_61_spg186

分解产物

K5P4 K

计算时间

2025-01-14 20:14:25

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: agm060529014).

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 agm060529014
data_agm060529014
_cell_length_a     13.86852
_cell_length_b     13.86852
_cell_length_c     9.32559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.88703
_cell_volume       1555.10619
_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
  K1 K 0.46511 0.53489 0.51263 1.00000
  K2 K 0.46490 0.93008 0.51302 1.00000
  K3 K 0.06992 0.53510 0.51302 1.00000
  K4 K 0.53489 0.46511 0.01263 1.00000
  K5 K 0.53510 0.06992 0.01302 1.00000
  K6 K 0.93008 0.46490 0.01302 1.00000
  K7 K 0.77407 0.22593 0.72188 1.00000
  K8 K 0.77381 0.54737 0.72198 1.00000
  K9 K 0.45263 0.22619 0.72198 1.00000
  K10 K 0.22593 0.77407 0.22188 1.00000
  K11 K 0.22619 0.45263 0.22198 1.00000
  K12 K 0.54737 0.77381 0.22198 1.00000
  K13 K 0.33341 0.66659 0.78330 1.00000
  K14 K 0.66659 0.33341 0.28330 1.00000
  K15 K 0.99995 0.00005 0.51402 1.00000
  K16 K 0.00005 0.99995 0.01402 1.00000
  K17 K 0.15219 0.84781 0.76408 1.00000
  K18 K 0.15241 0.30420 0.76420 1.00000
  K19 K 0.69580 0.84759 0.76420 1.00000
  K20 K 0.84781 0.15219 0.26408 1.00000
  K21 K 0.84759 0.69580 0.26420 1.00000
  K22 K 0.30420 0.15241 0.26420 1.00000
  P1 P 0.33320 0.66680 0.43469 1.00000
  P2 P 0.66680 0.33320 0.93469 1.00000

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