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RbTlAgF6

Alexandria ALEX

Alex-ID: agm005071237 · 空间群: C2 (#5)

基础信息

化学式
RbTlAgF6
Alex-ID
agm005071237
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
185.22
ų
晶胞参数 a
5.9516
Å
晶胞参数 b
6.2928
Å
晶胞参数 c
5.8254
Å
α 角
92.23
°
β 角
91.15
°
γ 角
58.16
°

组成

元素组成(原子分数)
组成信息
化学式
RbTlAgF6
Rb
1.00 · 11.1%
Tl
1.00 · 11.1%
Ag
1.00 · 11.1%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0298
eV/atom
形成能
-2.1336
eV/atom
校正后总能量
-33.9111
eV
原始总能量
-33.9111
eV

电子结构

间接带隙
0.6892
eV
直接带隙
0.7536
eV
费米能级态密度
-0.3441
总磁矩
0.9393
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

RbTlF4 AgF2

计算时间

2022-12-15 09:44:43.664944

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: agm005071237).

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 agm005071237
data_agm005071237
_cell_length_a     5.95163
_cell_length_b     6.29284
_cell_length_c     5.82544
_cell_angle_alpha  92.23082
_cell_angle_beta   91.15094
_cell_angle_gamma  58.16402
_cell_volume       185.21519
_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 0.97896 0.01042 0.99960 1.00000
  Tl1 Tl 0.64957 0.67527 0.50005 1.00000
  Ag1 Ag 0.33009 0.33458 0.49983 1.00000
  F1 F 0.00236 0.36420 0.30945 1.00000
  F2 F 0.39453 0.96597 0.73855 1.00000
  F3 F 0.62452 0.37414 0.68204 1.00000
  F4 F 0.00316 0.63273 0.69020 1.00000
  F5 F 0.39230 0.64148 0.26269 1.00000
  F6 F 0.62426 0.00127 0.31750 1.00000
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