Mg(NF4)2

Alexandria ALEX

Alex-ID: agm005957783 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Mg(NF4)2

Alex-ID

agm005957783

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

349.15

Å³

晶胞参数 a

6.9723

晶胞参数 b

7.7946

晶胞参数 c

8.0365

α 角

84.70

β 角

64.29

γ 角

63.43

组成

元素组成（原子分数）

组成信息

化学式

Mg(NF4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.2366

eV/atom

形成能

-1.4775

eV/atom

校正后总能量

-90.2318

原始总能量

-90.2318

电子结构

间接带隙

2.5755

直接带隙

2.5755

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_1931_spg15

分解产物

NF3 MgF2

计算时间

2023-09-28 08:50:16

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: agm005957783).

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 agm005957783
data_agm005957783
_cell_length_a     6.97229
_cell_length_b     7.79455
_cell_length_c     8.03652
_cell_angle_alpha  84.70258
_cell_angle_beta   64.29182
_cell_angle_gamma  63.43236
_cell_volume       349.15353
_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 0.13507 0.75000 0.25000 1.00000
  Mg2 Mg 0.86493 0.25000 0.75000 1.00000
  N1 N 0.94280 0.81118 0.93901 1.00000
  N2 N 0.30701 0.31118 0.43901 1.00000
  N3 N 0.69299 0.68882 0.56099 1.00000
  N4 N 0.05720 0.18882 0.06099 1.00000
  F1 F 0.53869 0.80480 0.72506 1.00000
  F2 F 0.22372 0.94763 0.16659 1.00000
  F3 F 0.74537 0.78512 0.02474 1.00000
  F4 F 0.19115 0.13504 0.56060 1.00000
  F5 F 0.25463 0.21488 0.97526 1.00000
  F6 F 0.88679 0.36496 0.93940 1.00000
  F7 F 0.80885 0.86496 0.43940 1.00000
  F8 F 0.44477 0.28512 0.52474 1.00000
  F9 F 0.11321 0.63504 0.06060 1.00000
  F10 F 0.06855 0.69520 0.77494 1.00000
  F11 F 0.66207 0.44763 0.66659 1.00000
  F12 F 0.33793 0.55237 0.33341 1.00000
  F13 F 0.93145 0.30480 0.22506 1.00000
  F14 F 0.55523 0.71488 0.47526 1.00000
  F15 F 0.46131 0.19520 0.27494 1.00000
  F16 F 0.77628 0.05237 0.83341 1.00000

获取直接链接