Ce3SmTe4

Alexandria ALEX

Alex-ID: agm014257160 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ce3SmTe4

Alex-ID

agm014257160

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

253.81

Å³

晶胞参数 a

14.8701

晶胞参数 b

14.8701

晶胞参数 c

14.8701

α 角

17.30

β 角

17.30

γ 角

17.30

组成

元素组成（原子分数）

组成信息

化学式

Ce3SmTe4

3.00 · 37.5%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-1.3745

eV/atom

校正后总能量

-46.0878

原始总能量

-46.0878

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.3824

总磁矩

3.3380

μB

其他信息

原型 ID

AB3C4_43_spg166

分解产物

Ce3SmTe4

计算时间

2024-08-18 15:20:02.071785

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: agm014257160).

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 agm014257160
data_agm014257160
_cell_length_a     14.87007
_cell_length_b     14.87007
_cell_length_c     14.87007
_cell_angle_alpha  17.30281
_cell_angle_beta   17.30281
_cell_angle_gamma  17.30281
_cell_volume       253.80622
_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 0.74982 0.74982 0.74982 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.25018 0.25018 0.25018 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.62583 0.62583 0.62583 1.00000
  Te2 Te 0.87523 0.87523 0.87523 1.00000
  Te3 Te 0.37417 0.37417 0.37417 1.00000
  Te4 Te 0.12477 0.12477 0.12477 1.00000

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