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Na3Ag3F8

Alexandria ALEX

Alex-ID: agm005696454 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Na3Ag3F8
Alex-ID
agm005696454
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
222.68
ų
晶胞参数 a
6.8437
Å
晶胞参数 b
6.8437
Å
晶胞参数 c
6.8437
Å
α 角
59.23
°
β 角
59.23
°
γ 角
59.23
°

组成

元素组成（原子分数）
组成信息
化学式
Na3Ag3F8
Na
3.00 · 21.4%
Ag
3.00 · 21.4%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0452
eV/atom
形成能
-2.0342
eV/atom
校正后总能量
-52.3538
eV
原始总能量
-52.3538
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0847
eV
费米能级态密度
8.7565
总磁矩
2.0991
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

Na2AgF4 NaAgF2 Ag2F3

计算时间

2023-06-29 09:33:21.812363

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: agm005696454).

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 agm005696454
data_agm005696454
_cell_length_a     6.84370
_cell_length_b     6.84370
_cell_length_c     6.84370
_cell_angle_alpha  59.23064
_cell_angle_beta   59.23064
_cell_angle_gamma  59.23064
_cell_volume       222.67848
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.36459 0.36459 0.36459 1.00000
  Ag2 Ag 0.63541 0.63541 0.63541 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  F1 F 0.76733 0.76733 0.76733 1.00000
  F2 F 0.22081 0.77041 0.77041 1.00000
  F3 F 0.77041 0.22081 0.77041 1.00000
  F4 F 0.77041 0.77041 0.22081 1.00000
  F5 F 0.23267 0.23267 0.23267 1.00000
  F6 F 0.77919 0.22959 0.22959 1.00000
  F7 F 0.22959 0.77919 0.22959 1.00000
  F8 F 0.22959 0.22959 0.77919 1.00000
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