K4Ni3F10

Alexandria ALEX

Alex-ID: agm008293000 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

K4Ni3F10

Alex-ID

agm008293000

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

264.57

Å³

晶胞参数 a

7.2426

晶胞参数 b

7.2426

晶胞参数 c

7.6197

α 角

66.14

β 角

113.86

γ 角

132.45

组成

元素组成（原子分数）

组成信息

化学式

K4Ni3F10

4.00 · 23.5%

3.00 · 17.6%

10.00 · 58.8%

能量与稳定性

凸包上方能量

0.0223

eV/atom

形成能

-2.5685

eV/atom

校正后总能量

-79.6311

原始总能量

-73.1391

电子结构

间接带隙

5.0427

直接带隙

5.0552

费米能级态密度

0.0000

总磁矩

5.9656

μB

其他信息

原型 ID

A3B4C10_1_spg2

分解产物

K4Ni3F10

计算时间

2025-01-04 04:40:30

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: agm008293000).

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 agm008293000
data_agm008293000
_cell_length_a     7.24263
_cell_length_b     7.24263
_cell_length_c     7.61973
_cell_angle_alpha  66.14388
_cell_angle_beta   113.85612
_cell_angle_gamma  132.44749
_cell_volume       264.56858
_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 0.81854 0.18146 0.22092 1.00000
  K2 K 0.18146 0.81854 0.77908 1.00000
  K3 K 0.45916 0.54084 0.71562 1.00000
  K4 K 0.54084 0.45916 0.28438 1.00000
  Ni1 Ni 0.20423 0.79577 0.30252 1.00000
  Ni2 Ni 0.79577 0.20423 0.69748 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.35631 0.10206 0.07373 1.00000
  F2 F 0.64768 0.35232 0.69638 1.00000
  F3 F 0.95764 0.04236 0.71057 1.00000
  F4 F 0.64369 0.89794 0.92627 1.00000
  F5 F 0.04236 0.95764 0.28943 1.00000
  F6 F 0.10206 0.35631 0.92627 1.00000
  F7 F 0.89794 0.64369 0.07373 1.00000
  F8 F 0.50000 0.00000 0.50000 1.00000
  F9 F 0.00000 0.50000 0.50000 1.00000
  F10 F 0.35232 0.64768 0.30362 1.00000

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