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Na(NF3)2

Alexandria ALEX

Alex-ID: agm005687735 · 空间群: C2/c (#15)

基础信息

化学式
Na(NF3)2
Alex-ID
agm005687735
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
278.35
ų
晶胞参数 a
7.1455
Å
晶胞参数 b
7.1829
Å
晶胞参数 c
7.1455
Å
α 角
60.66
°
β 角
73.92
°
γ 角
60.66
°

组成

元素组成(原子分数)
组成信息
化学式
Na(NF3)2
Na
2.00 · 11.1%
N
4.00 · 22.2%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2734
eV/atom
形成能
-1.0667
eV/atom
校正后总能量
-70.6959
eV
原始总能量
-70.6959
eV

电子结构

间接带隙
0.1583
eV
直接带隙
0.1583
eV
费米能级态密度
1.9883
总磁矩
2.0017
μB

其他信息

原型 ID

AB2C6_2874_spg15

分解产物

NaNF NF3 NaF

计算时间

2023-07-09 01:34:50.056241

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: agm005687735).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005687735
data_agm005687735
_cell_length_a     7.14546
_cell_length_b     7.18291
_cell_length_c     7.14546
_cell_angle_alpha  60.65708
_cell_angle_beta   73.91775
_cell_angle_gamma  60.65707
_cell_volume       278.34641
_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
  Na1 Na 0.99624 0.75000 0.00376 1.00000
  Na2 Na 0.00376 0.25000 0.99624 1.00000
  N1 N 0.42092 0.63973 0.29833 1.00000
  N2 N 0.70167 0.86027 0.57908 1.00000
  N3 N 0.57908 0.36027 0.70167 1.00000
  N4 N 0.29833 0.13973 0.42092 1.00000
  F1 F 0.21041 0.27186 0.53784 1.00000
  F2 F 0.46216 0.22814 0.78959 1.00000
  F3 F 0.78959 0.72814 0.46216 1.00000
  F4 F 0.53784 0.77186 0.21041 1.00000
  F5 F 0.21225 0.97725 0.52620 1.00000
  F6 F 0.47380 0.52275 0.78775 1.00000
  F7 F 0.78775 0.02275 0.47380 1.00000
  F8 F 0.52620 0.47725 0.21225 1.00000
  F9 F 0.19056 0.85594 0.10105 1.00000
  F10 F 0.89895 0.64406 0.80944 1.00000
  F11 F 0.80944 0.14406 0.89895 1.00000
  F12 F 0.10105 0.35594 0.19056 1.00000
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