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Ce3(InTe3)2

Alexandria ALEX

Alex-ID: agm005604186 · 空间群: C2/m (#12)

基础信息

化学式
Ce3(InTe3)2
Alex-ID
agm005604186
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
427.56
ų
晶胞参数 a
7.8303
Å
晶胞参数 b
7.8282
Å
晶胞参数 c
8.4649
Å
α 角
81.16
°
β 角
72.10
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3(InTe3)2
Ce
3.00 · 27.3%
In
2.00 · 18.2%
Te
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0381
eV/atom
形成能
-0.9976
eV/atom
校正后总能量
-53.1646
eV
原始总能量
-53.1646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
14.6791
总磁矩
2.0069
μB

其他信息

原型 ID

A2B3C6_239_spg12

分解产物

CeInTe2 InTe Ce2Te3

计算时间

2023-06-12 12:02:50.934000

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: agm005604186).

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 agm005604186
data_agm005604186
_cell_length_a     7.83029
_cell_length_b     7.82816
_cell_length_c     8.46489
_cell_angle_alpha  81.15731
_cell_angle_beta   72.09975
_cell_angle_gamma  59.99100
_cell_volume       427.56403
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.33413 0.33174 1.00000 1.00000
  Ce3 Ce 0.66587 0.66826 0.00000 1.00000
  In1 In 0.16711 0.66578 0.50000 1.00000
  In2 In 0.83289 0.33422 0.50000 1.00000
  Te1 Te 0.40696 0.66396 0.77876 1.00000
  Te2 Te 0.74327 1.00000 0.77735 1.00000
  Te3 Te 0.07091 0.33604 0.77876 1.00000
  Te4 Te 0.25673 0.00000 0.22265 1.00000
  Te5 Te 0.59304 0.33604 0.22124 1.00000
  Te6 Te 0.92909 0.66396 0.22124 1.00000
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