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CsK4Tl

Alexandria ALEX

Alex-ID: agm003757403 · 空间群: Immm (#71)

基础信息

化学式
CsK4Tl
Alex-ID
agm003757403
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
813.96
ų
晶胞参数 a
7.5590
Å
晶胞参数 b
10.0181
Å
晶胞参数 c
12.4547
Å
α 角
113.71
°
β 角
107.80
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsK4Tl
Cs
2.00 · 16.7%
K
8.00 · 66.7%
Tl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0304
eV/atom
形成能
-0.0136
eV/atom
校正后总能量
-15.4267
eV
原始总能量
-15.4267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0567
eV
费米能级态密度
9.3686
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1120_spg12

分解产物

CsK2 K10Tl7 K

计算时间

2022-05-04 16:25:48.586882

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: agm003757403).

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 agm003757403
data_agm003757403
_cell_length_a     7.55898
_cell_length_b     10.01810
_cell_length_c     12.45472
_cell_angle_alpha  113.71459
_cell_angle_beta   107.79939
_cell_angle_gamma  90.00000
_cell_volume       813.96277
_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 0.78886 0.78909 0.57818 1.00000
  Cs2 Cs 0.21114 0.21091 0.42182 1.00000
  K1 K 0.14878 0.64827 0.29655 1.00000
  K2 K 0.39482 0.12852 0.79048 1.00000
  K3 K 0.00000 0.20610 0.00000 1.00000
  K4 K 0.60518 0.33804 0.20952 1.00000
  K5 K 0.85122 0.35173 0.70345 1.00000
  K6 K 0.60518 0.87148 0.20952 1.00000
  K7 K 1.00000 0.79390 1.00000 1.00000
  K8 K 0.39482 0.66196 0.79048 1.00000
  Tl1 Tl 0.29166 0.49989 0.99978 1.00000
  Tl2 Tl 0.70834 0.50011 0.00022 1.00000
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