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AuN2F3

Alexandria ALEX

Alex-ID: agm005695814 · 空间群: C2/m (#12)

基础信息

化学式
AuN2F3
Alex-ID
agm005695814
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
271.57
ų
晶胞参数 a
4.1408
Å
晶胞参数 b
7.3698
Å
晶胞参数 c
11.3418
Å
α 角
126.33
°
β 角
100.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AuN2F3
Au
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
1.6692
eV/atom
形成能
0.7821
eV/atom
校正后总能量
-37.5022
eV
原始总能量
-37.5022
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0383
eV
费米能级态密度
11.9882
总磁矩
11.8159
μB

其他信息

原型 ID

AB2C3_2649_spg12

分解产物

N2 AuF3

计算时间

2023-08-23 17:54:13.530213

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: agm005695814).

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 agm005695814
data_agm005695814
_cell_length_a     4.14076
_cell_length_b     7.36980
_cell_length_c     11.34175
_cell_angle_alpha  126.33345
_cell_angle_beta   100.51807
_cell_angle_gamma  89.99996
_cell_volume       271.56896
_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
  Au1 Au 0.99948 0.25000 0.00000 1.00000
  Au2 Au 0.00052 0.75000 1.00000 1.00000
  N1 N 0.32020 0.50505 0.64794 1.00000
  N2 N 0.32774 0.00505 0.64794 1.00000
  N3 N 0.67226 0.99495 0.35206 1.00000
  N4 N 0.67980 0.49495 0.35206 1.00000
  F1 F 0.50059 0.75000 1.00000 1.00000
  F2 F 0.49941 0.25000 0.00000 1.00000
  F3 F 0.92579 0.91707 0.85229 1.00000
  F4 F 0.07350 0.58293 0.14771 1.00000
  F5 F 0.92650 0.41707 0.85229 1.00000
  F6 F 0.07421 0.08293 0.14771 1.00000
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