Ce10(SbTe)3

Alexandria ALEX

Alex-ID: agm005669685 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ce10(SbTe)3

Alex-ID

agm005669685

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

473.14

Å³

晶胞参数 a

6.3335

晶胞参数 b

9.2876

晶胞参数 c

9.2876

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce10(SbTe)3

10.00 · 62.5%

3.00 · 18.8%

能量与稳定性

凸包上方能量

0.0541

eV/atom

形成能

-0.8786

eV/atom

校正后总能量

-95.1882

原始总能量

-95.1882

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

53.6557

总磁矩

9.9864

μB

其他信息

原型 ID

A3B3C10_0_spg189

分解产物

Ce4SbTe3 Ce3Sb

计算时间

2023-06-19 15:32:45.600508

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: agm005669685).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005669685
data_agm005669685
_cell_length_a     6.33353
_cell_length_b     9.28765
_cell_length_c     9.28765
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       473.13818
_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
  Ce1 Ce 0.24775 0.66667 0.33333 1.00000
  Ce2 Ce 0.24775 0.33333 0.66667 1.00000
  Ce3 Ce 0.75225 0.33333 0.66667 1.00000
  Ce4 Ce 0.75225 0.66667 0.33333 1.00000
  Ce5 Ce 0.50000 0.00000 0.73993 1.00000
  Ce6 Ce 0.50000 0.73993 0.00000 1.00000
  Ce7 Ce 0.50000 0.26007 0.26007 1.00000
  Ce8 Ce 0.00000 0.00000 0.25980 1.00000
  Ce9 Ce 0.00000 0.25980 1.00000 1.00000
  Ce10 Ce 0.00000 0.74020 0.74020 1.00000
  Sb1 Sb 0.00000 0.00000 0.61713 1.00000
  Sb2 Sb 0.00000 0.61713 1.00000 1.00000
  Sb3 Sb 0.00000 0.38287 0.38287 1.00000
  Te1 Te 0.50000 0.00000 0.38228 1.00000
  Te2 Te 0.50000 0.38228 0.00000 1.00000
  Te3 Te 0.50000 0.61772 0.61772 1.00000

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