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Cs5(RbTl)2

Alexandria ALEX

Alex-ID: agm005564652 · 空间群: Amm2 (#38)

基础信息

化学式
Cs5(RbTl)2
Alex-ID
agm005564652
元素数
3
位点数
9
空间群
Amm2 (#38)
晶系
orthorhombic
体积
704.08
ų
晶胞参数 a
7.8817
Å
晶胞参数 b
7.8817
Å
晶胞参数 c
11.4596
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.49
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5(RbTl)2
Cs
5.00 · 55.6%
Rb
2.00 · 22.2%
Tl
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
0.0002
eV/atom
校正后总能量
-10.9476
eV
原始总能量
-10.9476
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.2217
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_848_spg38

分解产物

Cs Rb CsTl

计算时间

2023-06-03 06:11:17.581135

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: agm005564652).

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 agm005564652
data_agm005564652
_cell_length_a     7.88174
_cell_length_b     7.88174
_cell_length_c     11.45963
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  98.49478
_cell_volume       704.08365
_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
  Cs1 Cs 0.07350 0.50034 0.78236 1.00000
  Cs2 Cs 0.50034 0.07350 0.21764 1.00000
  Cs3 Cs 0.50034 0.07350 0.78236 1.00000
  Cs4 Cs 0.07350 0.50034 0.21764 1.00000
  Cs5 Cs 0.56036 0.56036 0.50000 1.00000
  Rb1 Rb 0.93978 0.93978 1.00000 1.00000
  Rb2 Rb 0.01366 0.01366 0.50000 1.00000
  Tl1 Tl 0.58725 0.58725 0.12955 1.00000
  Tl2 Tl 0.58725 0.58725 0.87045 1.00000
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