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Tb2Ce3Ge4

Alexandria ALEX

Alex-ID: agm005677463 · 空间群: P2_1/c (#14)

基础信息

化学式
Tb2Ce3Ge4
Alex-ID
agm005677463
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
452.87
ų
晶胞参数 a
7.7317
Å
晶胞参数 b
8.7682
Å
晶胞参数 c
7.8965
Å
α 角
90.00
°
β 角
90.00
°
γ 角
122.23
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Ce3Ge4
Tb
4.00 · 22.2%
Ce
6.00 · 33.3%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.7630
eV/atom
校正后总能量
-104.8062
eV
原始总能量
-104.8062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
33.1490
总磁矩
4.4462
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Tb3(CeGe2)2 Ce5Ge4

计算时间

2023-06-27 08:05:50.890139

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: agm005677463).

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 agm005677463
data_agm005677463
_cell_length_a     7.73172
_cell_length_b     8.76819
_cell_length_c     7.89654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.22578
_cell_volume       452.86580
_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 0.51560 0.23861 0.33427 1.00000
  Tb2 Tb 0.98440 0.76139 0.83427 1.00000
  Tb3 Tb 0.48440 0.76139 0.66573 1.00000
  Tb4 Tb 0.01560 0.23861 0.16573 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.63775 0.20478 0.81697 1.00000
  Ce4 Ce 0.86225 0.79522 0.31697 1.00000
  Ce5 Ce 0.36225 0.79522 0.18303 1.00000
  Ce6 Ce 0.13775 0.20478 0.68303 1.00000
  Ge1 Ge 0.76174 0.08287 0.46469 1.00000
  Ge2 Ge 0.73826 0.91713 0.96469 1.00000
  Ge3 Ge 0.23826 0.91713 0.53531 1.00000
  Ge4 Ge 0.26174 0.08287 0.03531 1.00000
  Ge5 Ge 0.88038 0.50424 0.12533 1.00000
  Ge6 Ge 0.61962 0.49576 0.62533 1.00000
  Ge7 Ge 0.11962 0.49576 0.87467 1.00000
  Ge8 Ge 0.38038 0.50424 0.37467 1.00000
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