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CsRbTl

Alexandria ALEX

Alex-ID: agm017178696 · 空间群: C2/m (#12)

基础信息

化学式
CsRbTl
Alex-ID
agm017178696
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
408.48
ų
晶胞参数 a
10.1193
Å
晶胞参数 b
10.1193
Å
晶胞参数 c
7.7793
Å
α 角
78.87
°
β 角
101.13
°
γ 角
148.44
°

组成

元素组成(原子分数)
组成信息
化学式
CsRbTl
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Tl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0243
eV/atom
形成能
-0.0495
eV/atom
校正后总能量
-8.6777
eV
原始总能量
-8.6777
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0352
eV
费米能级态密度
5.2501
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_594_spg71

分解产物

Rb CsTl

计算时间

2025-04-14 12:51:50

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: agm017178696).

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 agm017178696
data_agm017178696
_cell_length_a     10.11927
_cell_length_b     10.11927
_cell_length_c     7.77929
_cell_angle_alpha  78.87018
_cell_angle_beta   101.12982
_cell_angle_gamma  148.43769
_cell_volume       408.48406
_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 0.84406 0.15594 0.65670 1.00000
  Cs2 Cs 0.15594 0.84406 0.34330 1.00000
  Rb1 Rb 0.41580 0.58420 0.20276 1.00000
  Rb2 Rb 0.58420 0.41580 0.79724 1.00000
  Tl1 Tl 0.23650 0.76350 0.90287 1.00000
  Tl2 Tl 0.76350 0.23650 0.09713 1.00000
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