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K5Ce3Te8

Alexandria ALEX

Alex-ID: agm009352011 · 空间群: R-3m (#166)

基础信息

化学式
K5Ce3Te8
Alex-ID
agm009352011
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
624.10
ų
晶胞参数 a
9.7713
Å
晶胞参数 b
9.7713
Å
晶胞参数 c
9.7713
Å
α 角
57.65
°
β 角
57.65
°
γ 角
57.65
°

组成

元素组成(原子分数)
组成信息
化学式
K5Ce3Te8
K
5.00 · 31.3%
Ce
3.00 · 18.8%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0088
eV/atom
形成能
-1.2357
eV/atom
校正后总能量
-68.2172
eV
原始总能量
-68.2172
eV

电子结构

间接带隙
0.0111
eV
直接带隙
0.0111
eV
费米能级态密度
13.4400
总磁矩
1.0901
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

KCeTe2 K2CeTe3

计算时间

2024-03-17 06:26:11.268189

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: agm009352011).

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 agm009352011
data_agm009352011
_cell_length_a     9.77129
_cell_length_b     9.77129
_cell_length_c     9.77129
_cell_angle_alpha  57.65225
_cell_angle_beta   57.65225
_cell_angle_gamma  57.65225
_cell_volume       624.09758
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.78930 0.25013 0.25013 1.00000
  Te2 Te 0.25013 0.78930 0.25013 1.00000
  Te3 Te 0.25013 0.25013 0.78930 1.00000
  Te4 Te 0.76341 0.76341 0.76341 1.00000
  Te5 Te 0.21070 0.74987 0.74987 1.00000
  Te6 Te 0.74987 0.21070 0.74987 1.00000
  Te7 Te 0.74987 0.74987 0.21070 1.00000
  Te8 Te 0.23659 0.23659 0.23659 1.00000
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