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Tb3Ce5Te8

Alexandria ALEX

Alex-ID: agm005716620 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3Ce5Te8
Alex-ID
agm005716620
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
496.86
ų
晶胞参数 a
8.8597
Å
晶胞参数 b
8.8597
Å
晶胞参数 c
8.9211
Å
α 角
60.23
°
β 角
60.23
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Ce5Te8
Tb
3.00 · 18.8%
Ce
5.00 · 31.3%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-1.3530
eV/atom
校正后总能量
-90.3470
eV
原始总能量
-90.3470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
36.8580
总磁矩
5.9129
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

TbCe4Te5 TbTe

计算时间

2023-06-30 16:42:43.836026

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: agm005716620).

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 agm005716620
data_agm005716620
_cell_length_a     8.85973
_cell_length_b     8.85973
_cell_length_c     8.92113
_cell_angle_alpha  60.22739
_cell_angle_beta   60.22740
_cell_angle_gamma  60.00000
_cell_volume       496.85521
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.25002 0.25002 0.74339 1.00000
  Te2 Te 0.25002 0.75658 0.74339 1.00000
  Te3 Te 0.75658 0.25002 0.74339 1.00000
  Te4 Te 0.75322 0.75322 0.74035 1.00000
  Te5 Te 0.74998 0.74998 0.25661 1.00000
  Te6 Te 0.74998 0.24342 0.25661 1.00000
  Te7 Te 0.24342 0.74998 0.25661 1.00000
  Te8 Te 0.24678 0.24678 0.25965 1.00000
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