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RbTl2Cu2F7

Alexandria ALEX

Alex-ID: agm004592002 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
RbTl2Cu2F7
Alex-ID
agm004592002
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
192.81
ų
晶胞参数 a
4.1701
Å
晶胞参数 b
4.1701
Å
晶胞参数 c
11.4788
Å
α 角
79.45
°
β 角
79.45
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbTl2Cu2F7
Rb
1.00 · 8.3%
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
F
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-2.1027
eV/atom
校正后总能量
-49.1965
eV
原始总能量
-49.1965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0103
eV
费米能级态密度
2.4640
总磁矩
2.0037
μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

Tl2CuF4 RbCuF3

计算时间

2022-06-25 10:56:45.095658

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: agm004592002).

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 agm004592002
data_agm004592002
_cell_length_a     4.17011
_cell_length_b     4.17011
_cell_length_c     11.47881
_cell_angle_alpha  79.45326
_cell_angle_beta   79.45325
_cell_angle_gamma  90.00166
_cell_volume       192.81097
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.81468 0.81468 0.36879 1.00000
  Tl2 Tl 0.18532 0.18532 0.63121 1.00000
  Cu1 Cu 0.59388 0.59388 0.81491 1.00000
  Cu2 Cu 0.40612 0.40612 0.18509 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.31601 0.31601 0.36410 1.00000
  F3 F 0.68399 0.68399 0.63590 1.00000
  F4 F 0.90591 0.40603 0.18609 1.00000
  F5 F 0.40603 0.90591 0.18609 1.00000
  F6 F 0.59397 0.09409 0.81391 1.00000
  F7 F 0.09409 0.59397 0.81391 1.00000
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