Rb3Ag2F7

Alexandria ALEX

Alex-ID: agm003350323 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Rb3Ag2F7

Alex-ID

agm003350323

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

225.63

Å³

晶胞参数 a

4.4626

晶胞参数 b

4.4626

晶胞参数 c

11.7606

α 角

100.94

β 角

100.94

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Rb3Ag2F7

3.00 · 25.0%

2.00 · 16.7%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2702

eV/atom

校正后总能量

-45.7914

原始总能量

-45.7914

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

3.9439

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C7_1_spg139

分解产物

Rb3Ag2F7

计算时间

2022-02-02 21:16:52.038520

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: agm003350323).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003350323
data_agm003350323
_cell_length_a     4.46265
_cell_length_b     4.46265
_cell_length_c     11.76062
_cell_angle_alpha  100.93694
_cell_angle_beta   100.93694
_cell_angle_gamma  90.00000
_cell_volume       225.62689
_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
  Rb1 Rb 0.31671 0.31671 0.63343 1.00000
  Rb2 Rb 0.68329 0.68329 0.36657 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.09672 0.09672 0.19343 1.00000
  Ag2 Ag 0.90328 0.90328 0.80657 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.90527 0.40527 0.81054 1.00000
  F3 F 0.40527 0.90527 0.81054 1.00000
  F4 F 0.09473 0.59473 0.18946 1.00000
  F5 F 0.59473 0.09473 0.18946 1.00000
  F6 F 0.19451 0.19451 0.38902 1.00000
  F7 F 0.80549 0.80549 0.61098 1.00000

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