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NaNF3

Alexandria ALEX

Alex-ID: agm005751258 · 空间群: P2_1/c (#14)

基础信息

化学式
NaNF3
Alex-ID
agm005751258
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
284.66
ų
晶胞参数 a
6.0345
Å
晶胞参数 b
4.1578
Å
晶胞参数 c
11.3470
Å
α 角
90.96
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaNF3
Na
4.00 · 20.0%
N
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.3703
eV/atom
形成能
-1.3115
eV/atom
校正后总能量
-80.3629
eV
原始总能量
-80.3629
eV

电子结构

间接带隙
0.4944
eV
直接带隙
0.5398
eV
费米能级态密度
0.3614
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8303_spg14

分解产物

NaNF NF3 NaF

计算时间

2023-07-05 02:02:45.264843

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: agm005751258).

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 agm005751258
data_agm005751258
_cell_length_a     6.03446
_cell_length_b     4.15784
_cell_length_c     11.34698
_cell_angle_alpha  90.95719
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.65953
_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 0.91796 0.44033 0.20840 1.00000
  Na2 Na 0.08204 0.55967 0.79160 1.00000
  Na3 Na 0.41796 0.05967 0.29160 1.00000
  Na4 Na 0.58204 0.94033 0.70840 1.00000
  N1 N 0.89938 0.50357 0.50431 1.00000
  N2 N 0.10062 0.49643 0.49569 1.00000
  N3 N 0.39938 0.99643 0.99569 1.00000
  N4 N 0.60062 0.00357 0.00431 1.00000
  F1 F 0.71438 0.30436 0.37349 1.00000
  F2 F 0.28562 0.69564 0.62651 1.00000
  F3 F 0.21438 0.19564 0.12651 1.00000
  F4 F 0.78562 0.80436 0.87349 1.00000
  F5 F 0.22976 0.59111 0.32946 1.00000
  F6 F 0.77024 0.40889 0.67054 1.00000
  F7 F 0.72976 0.90889 0.17054 1.00000
  F8 F 0.27024 0.09111 0.82946 1.00000
  F9 F 0.81368 0.80253 0.49634 1.00000
  F10 F 0.18632 0.19747 0.50366 1.00000
  F11 F 0.31368 0.69747 0.00366 1.00000
  F12 F 0.68632 0.30253 0.99634 1.00000
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