Mg2NiF6

Alexandria ALEX

Alex-ID: agm097680757 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Mg2NiF6

Alex-ID

agm097680757

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

126.22

Å³

晶胞参数 a

4.0153

晶胞参数 b

4.0195

晶胞参数 c

7.8396

α 角

90.07

β 角

90.10

γ 角

85.98

组成

元素组成（原子分数）

组成信息

化学式

Mg2NiF6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.1993

eV/atom

形成能

-3.0777

eV/atom

校正后总能量

-45.1959

原始总能量

-43.0319

电子结构

间接带隙

4.9442

直接带隙

4.9683

费米能级态密度

0.0000

总磁矩

2.0322

μB

其他信息

原型 ID

AB2C6_6240_spg8

分解产物

Mg2NiF6

计算时间

2025-04-06 22:16:39

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: agm097680757).

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 agm097680757
data_agm097680757
_cell_length_a     4.01533
_cell_length_b     4.01953
_cell_length_c     7.83955
_cell_angle_alpha  90.06684
_cell_angle_beta   90.10324
_cell_angle_gamma  85.97603
_cell_volume       126.21628
_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
  Mg1 Mg 0.01608 0.68136 0.02749 1.00000
  Mg2 Mg 0.66876 0.33476 0.28697 1.00000
  Ni1 Ni 0.66994 0.33689 0.76960 1.00000
  F1 F 0.68205 0.35110 0.02874 1.00000
  F2 F 0.66632 0.33309 0.52636 1.00000
  F3 F 0.71810 0.84546 0.82600 1.00000
  F4 F 0.17917 0.38699 0.22979 1.00000
  F5 F 0.17793 0.38419 0.82565 1.00000
  F6 F 0.72165 0.84617 0.22941 1.00000

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