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RbTl2Cd3

Alexandria ALEX

Alex-ID: agm005698462 · 空间群: C2/m (#12)

基础信息

化学式
RbTl2Cd3
Alex-ID
agm005698462
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
376.55
ų
晶胞参数 a
4.3976
Å
晶胞参数 b
8.7632
Å
晶胞参数 c
10.7943
Å
α 角
70.62
°
β 角
78.25
°
γ 角
75.47
°

组成

元素组成(原子分数)
组成信息
化学式
RbTl2Cd3
Rb
2.00 · 16.7%
Tl
4.00 · 33.3%
Cd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0400
eV/atom
形成能
-0.0430
eV/atom
校正后总能量
-17.4573
eV
原始总能量
-17.4573
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0487
eV
费米能级态密度
3.2839
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_865_spg12

分解产物

Rb5Tl11Cd2 Tl RbCd11

计算时间

2023-08-24 12:08:06.135228

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: agm005698462).

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 agm005698462
data_agm005698462
_cell_length_a     4.39758
_cell_length_b     8.76316
_cell_length_c     10.79434
_cell_angle_alpha  70.62394
_cell_angle_beta   78.24668
_cell_angle_gamma  75.46846
_cell_volume       376.54507
_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 0.11071 0.75065 0.02793 1.00000
  Rb2 Rb 0.88929 0.24935 0.97207 1.00000
  Tl1 Tl 0.58840 0.07542 0.74778 1.00000
  Tl2 Tl 0.41160 0.92458 0.25222 1.00000
  Tl3 Tl 0.22012 0.32388 0.23588 1.00000
  Tl4 Tl 0.77988 0.67612 0.76412 1.00000
  Cd1 Cd 0.74278 0.09547 0.41897 1.00000
  Cd2 Cd 0.07571 0.29569 0.55288 1.00000
  Cd3 Cd 0.42930 0.49031 0.65109 1.00000
  Cd4 Cd 0.57070 0.50969 0.34891 1.00000
  Cd5 Cd 0.92429 0.70431 0.44712 1.00000
  Cd6 Cd 0.25722 0.90453 0.58103 1.00000
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