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NaAgF2

Alexandria ALEX

Alex-ID: agm002147488 · 空间群: P2_1/m (#11)

基础信息

化学式
NaAgF2
Alex-ID
agm002147488
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
113.48
ų
晶胞参数 a
3.3507
Å
晶胞参数 b
4.7583
Å
晶胞参数 c
7.1447
Å
α 角
85.01
°
β 角
89.88
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
NaAgF2
Na
2.00 · 25.0%
Ag
2.00 · 25.0%
F
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-2.0729
eV/atom
校正后总能量
-30.6060
eV
原始总能量
-30.6060
eV

电子结构

间接带隙
0.9252
eV
直接带隙
1.3818
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_82_spg59

分解产物

NaAgF2

计算时间

2018-05-28 22:37:54

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: agm002147488).

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 agm002147488
data_agm002147488
_cell_length_a     3.35069
_cell_length_b     4.75831
_cell_length_c     7.14466
_cell_angle_alpha  85.00535
_cell_angle_beta   89.87665
_cell_angle_gamma  89.97872
_cell_volume       113.47885
_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 0.18553 0.11531 0.36434 1.00000
  Na2 Na 0.68655 0.64524 0.13567 1.00000
  Ag1 Ag 0.68726 0.58126 0.63318 1.00000
  Ag2 Ag 0.18669 0.17931 0.86683 1.00000
  F1 F 0.18547 0.61551 0.36280 1.00000
  F2 F 0.68394 0.08372 0.59038 1.00000
  F3 F 0.68680 0.14507 0.13718 1.00000
  F4 F 0.18749 0.67688 0.90961 1.00000
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