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KCe3(TlTe3)2

Alexandria ALEX

Alex-ID: agm039330147 · 空间群: C2/m (#12)

基础信息

化学式
KCe3(TlTe3)2
Alex-ID
agm039330147
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
452.23
ų
晶胞参数 a
10.8052
Å
晶胞参数 b
10.8052
Å
晶胞参数 c
9.7640
Å
α 角
72.48
°
β 角
72.48
°
γ 角
24.64
°

组成

元素组成(原子分数)
组成信息
化学式
KCe3(TlTe3)2
K
1.00 · 8.3%
Ce
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-1.1178
eV/atom
校正后总能量
-55.9000
eV
原始总能量
-55.9000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
22.8210
总磁矩
3.0012
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

KCeTe2 KCe4Tl3Te8

计算时间

2024-10-14 06:47:41.710752

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: agm039330147).

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 agm039330147
data_agm039330147
_cell_length_a     10.80516
_cell_length_b     10.80516
_cell_length_c     9.76398
_cell_angle_alpha  72.48121
_cell_angle_beta   72.48121
_cell_angle_gamma  24.64494
_cell_volume       452.22958
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16680 0.16680 0.66654 1.00000
  Ce3 Ce 0.83320 0.83320 0.33346 1.00000
  Tl1 Tl 0.16756 0.16756 0.16489 1.00000
  Tl2 Tl 0.83244 0.83244 0.83511 1.00000
  Te1 Te 0.67474 0.67474 0.43315 1.00000
  Te2 Te 0.34036 0.34036 0.10110 1.00000
  Te3 Te 0.32526 0.32526 0.56685 1.00000
  Te4 Te 0.00675 0.00675 0.77006 1.00000
  Te5 Te 0.99325 0.99325 0.22994 1.00000
  Te6 Te 0.65964 0.65964 0.89890 1.00000
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