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Ce5Sb5Te

Alexandria ALEX

Alex-ID: agm003673597 · 空间群: C2/m (#12)

基础信息

化学式
Ce5Sb5Te
Alex-ID
agm003673597
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
378.13
ų
晶胞参数 a
6.3096
Å
晶胞参数 b
7.7118
Å
晶胞参数 c
8.9745
Å
α 角
106.73
°
β 角
90.00
°
γ 角
114.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5Sb5Te
Ce
5.00 · 45.5%
Sb
5.00 · 45.5%
Te
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1864
eV/atom
形成能
-0.8816
eV/atom
校正后总能量
-63.1204
eV
原始总能量
-63.1204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
27.7925
总磁矩
2.9785
μB

其他信息

原型 ID

AB5C5_41_spg12

分解产物

CeSbTe CeSb

计算时间

2022-04-09 17:18:33.019822

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: agm003673597).

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 agm003673597
data_agm003673597
_cell_length_a     6.30960
_cell_length_b     7.71177
_cell_length_c     8.97453
_cell_angle_alpha  106.72790
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14760
_cell_volume       378.13001
_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 0.83339 0.66678 0.17266 1.00000
  Ce2 Ce 0.83227 0.66455 0.66074 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Ce4 Ce 0.16773 0.33545 0.33926 1.00000
  Ce5 Ce 0.16661 0.33322 0.82734 1.00000
  Sb1 Sb 0.66339 0.32678 0.33442 1.00000
  Sb2 Sb 0.66740 0.33480 0.83472 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.33260 0.66520 0.16528 1.00000
  Sb5 Sb 0.33661 0.67322 0.66558 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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