导航

HEAS Data Platform · 材料科学计算数据库

K3U2SnTe6

Alexandria ALEX

Alex-ID: agm004635441 · 空间群: C2/m (#12)

基础信息

化学式
K3U2SnTe6
Alex-ID
agm004635441
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
447.16
ų
晶胞参数 a
7.9563
Å
晶胞参数 b
7.9563
Å
晶胞参数 c
8.5765
Å
α 角
98.89
°
β 角
98.89
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
K3U2SnTe6
K
3.00 · 25.0%
U
2.00 · 16.7%
Sn
1.00 · 8.3%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8145
eV/atom
校正后总能量
-58.5100
eV
原始总能量
-58.5100
eV

电子结构

间接带隙
0.0779
eV
直接带隙
0.1025
eV
费米能级态密度
16.5973
总磁矩
5.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

K3U2SnTe6

计算时间

2022-06-27 14:24:27.032199

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: agm004635441).

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 agm004635441
data_agm004635441
_cell_length_a     7.95626
_cell_length_b     7.95626
_cell_length_c     8.57645
_cell_angle_alpha  98.89183
_cell_angle_beta   98.89183
_cell_angle_gamma  119.99629
_cell_volume       447.15972
_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 0.16241 0.83759 0.50000 1.00000
  K2 K 0.83759 0.16241 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.33277 0.66723 0.00000 1.00000
  U2 U 0.66723 0.33277 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92996 0.58688 0.79071 1.00000
  Te2 Te 0.72602 0.72602 0.20792 1.00000
  Te3 Te 0.07004 0.41312 0.20929 1.00000
  Te4 Te 0.58688 0.92996 0.79071 1.00000
  Te5 Te 0.27398 0.27398 0.79208 1.00000
  Te6 Te 0.41312 0.07004 0.20929 1.00000
获取直接链接