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AgN2F3

Alexandria ALEX

Alex-ID: agm005695799 · 空间群: C2/c (#15)

基础信息

化学式
AgN2F3
Alex-ID
agm005695799
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
242.30
ų
晶胞参数 a
4.0227
Å
晶胞参数 b
15.1598
Å
晶胞参数 c
4.4882
Å
α 角
82.85
°
β 角
116.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AgN2F3
Ag
2.00 · 16.7%
N
4.00 · 33.3%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0774
eV/atom
形成能
-0.9190
eV/atom
校正后总能量
-57.0640
eV
原始总能量
-57.0640
eV

电子结构

间接带隙
0.0625
eV
直接带隙
0.1403
eV
费米能级态密度
13.4331
总磁矩
0.3426
μB

其他信息

原型 ID

AB2C3_2719_spg15

分解产物

Ag2F5 Ag(NF)2 NF3

计算时间

2023-08-29 20:00:26.730129

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: agm005695799).

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 agm005695799
data_agm005695799
_cell_length_a     4.02269
_cell_length_b     15.15980
_cell_length_c     4.48823
_cell_angle_alpha  82.85178
_cell_angle_beta   116.62331
_cell_angle_gamma  89.99938
_cell_volume       242.30346
_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
  Ag1 Ag 0.06542 0.25000 1.00000 1.00000
  Ag2 Ag 0.93458 0.75000 0.00000 1.00000
  N1 N 0.59366 0.47363 0.99601 1.00000
  N2 N 0.40234 0.97363 0.99601 1.00000
  N3 N 0.59766 0.02637 0.00399 1.00000
  N4 N 0.40634 0.52637 0.00399 1.00000
  F1 F 0.43458 0.75000 0.00000 1.00000
  F2 F 0.56542 0.25000 1.00000 1.00000
  F3 F 0.72756 0.83286 0.58980 1.00000
  F4 F 0.13776 0.66714 0.41020 1.00000
  F5 F 0.86224 0.33286 0.58980 1.00000
  F6 F 0.27244 0.16714 0.41020 1.00000
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