导航

HEAS Data Platform · 材料科学计算数据库

AgF3

Alexandria ALEX

Alex-ID: agm081748314 · 空间群: P2_1/c (#14)

基础信息

化学式
AgF3
Alex-ID
agm081748314
元素数
2
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
258.08
ų
晶胞参数 a
5.0435
Å
晶胞参数 b
5.0373
Å
晶胞参数 c
11.8343
Å
α 角
90.00
°
β 角
120.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AgF3
Ag
4.00 · 25.0%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-1.2981
eV/atom
校正后总能量
-49.2206
eV
原始总能量
-49.2206
eV

电子结构

间接带隙
0.2135
eV
直接带隙
0.2135
eV
费米能级态密度
1.2784
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1125_spg62

分解产物

AgF3

计算时间

2025-02-23 11:25:10

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: agm081748314).

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 agm081748314
data_agm081748314
_cell_length_a     5.04349
_cell_length_b     5.03729
_cell_length_c     11.83432
_cell_angle_alpha  90.00000
_cell_angle_beta   120.86308
_cell_angle_gamma  90.00000
_cell_volume       258.08304
_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 0.81384 0.00140 0.82502 1.00000
  Ag2 Ag 0.18616 0.99860 0.17498 1.00000
  Ag3 Ag 0.81384 0.49860 0.32502 1.00000
  Ag4 Ag 0.18616 0.50140 0.67498 1.00000
  F1 F 0.93003 0.20890 0.67331 1.00000
  F2 F 0.06997 0.79110 0.32669 1.00000
  F3 F 0.17943 0.33365 0.47149 1.00000
  F4 F 0.82057 0.66635 0.52851 1.00000
  F5 F 0.06997 0.70890 0.82669 1.00000
  F6 F 0.93003 0.29110 0.17331 1.00000
  F7 F 0.82057 0.83365 0.02851 1.00000
  F8 F 0.17943 0.16635 0.97149 1.00000
  F9 F 0.56514 0.17482 0.32578 1.00000
  F10 F 0.43486 0.82518 0.67422 1.00000
  F11 F 0.56514 0.32518 0.82578 1.00000
  F12 F 0.43486 0.67482 0.17422 1.00000
获取直接链接