K3NiF6

Alexandria ALEX

Alex-ID: agm005961992 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3NiF6

Alex-ID

agm005961992

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

334.83

Å³

晶胞参数 a

6.1090

晶胞参数 b

6.3046

晶胞参数 c

8.6936

α 角

90.00

β 角

90.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3NiF6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6076

eV/atom

校正后总能量

-87.3787

原始总能量

-83.0507

电子结构

间接带隙

2.4688

直接带隙

2.4885

费米能级态密度

0.0000

总磁矩

6.0693

μB

其他信息

原型 ID

AB3C6_77_spg128

分解产物

K3NiF6

计算时间

2023-09-15 02:33:48

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: agm005961992).

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 agm005961992
data_agm005961992
_cell_length_a     6.10896
_cell_length_b     6.30458
_cell_length_c     8.69361
_cell_angle_alpha  89.99987
_cell_angle_beta   90.00718
_cell_angle_gamma  90.00019
_cell_volume       334.82961
_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 0.51318 0.95313 0.75181 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.48682 0.04687 0.24819 1.00000
  K4 K 0.01318 0.54687 0.25180 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.98682 0.45313 0.74820 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.74605 0.17228 0.96138 1.00000
  F2 F 0.66571 0.24994 0.55487 1.00000
  F3 F 0.58786 0.46251 0.28935 1.00000
  F4 F 0.41214 0.53749 0.71065 1.00000
  F5 F 0.33429 0.75006 0.44513 1.00000
  F6 F 0.25395 0.82772 0.03862 1.00000
  F7 F 0.24605 0.32772 0.46138 1.00000
  F8 F 0.16571 0.25006 0.05487 1.00000
  F9 F 0.08786 0.03748 0.78935 1.00000
  F10 F 0.91214 0.96252 0.21065 1.00000
  F11 F 0.83429 0.74994 0.94513 1.00000
  F12 F 0.75395 0.67228 0.53862 1.00000

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