导航

HEAS Data Platform · 材料科学计算数据库

CsRbTl

Alexandria ALEX

Alex-ID: agm015989073 · 空间群: Cm (#8)

基础信息

化学式
CsRbTl
Alex-ID
agm015989073
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
409.63
ų
晶胞参数 a
5.4701
Å
晶胞参数 b
7.8575
Å
晶胞参数 c
10.0349
Å
α 角
99.55
°
β 角
105.39
°
γ 角
90.04
°

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
0.0213
eV/atom
形成能
-0.0525
eV/atom
校正后总能量
-8.6956
eV
原始总能量
-8.6956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0269
eV
费米能级态密度
4.7363
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_654_spg166

分解产物

Rb CsTl

计算时间

2025-04-15 14:56:19

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: agm015989073).

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 agm015989073
data_agm015989073
_cell_length_a     5.47011
_cell_length_b     7.85746
_cell_length_c     10.03487
_cell_angle_alpha  99.54865
_cell_angle_beta   105.39157
_cell_angle_gamma  90.03999
_cell_volume       409.62633
_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 0.84815 0.36384 0.84172 1.00000
  Cs2 Cs 0.60195 0.50165 0.33349 1.00000
  Rb1 Rb 0.42355 0.91358 0.99879 1.00000
  Rb2 Rb 0.17570 0.04511 0.48786 1.00000
  Tl1 Tl 0.25052 0.62055 0.64114 1.00000
  Tl2 Tl 0.77808 0.81789 0.69799 1.00000
获取直接链接