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Tb2CeTh6

Alexandria ALEX

Alex-ID: agm005772491 · 空间群: C2/c (#15)

基础信息

化学式
Tb2CeTh6
Alex-ID
agm005772491
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
578.43
ų
晶胞参数 a
6.6133
Å
晶胞参数 b
9.7630
Å
晶胞参数 c
9.7630
Å
α 角
68.80
°
β 角
81.61
°
γ 角
81.61
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2CeTh6
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Th
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1962
eV/atom
形成能
0.1769
eV/atom
校正后总能量
-116.2811
eV
原始总能量
-116.2811
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
31.5630
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2025_spg15

分解产物

Tb2Th3 CeTh3

计算时间

2023-07-06 17:50:48.893466

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: agm005772491).

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 agm005772491
data_agm005772491
_cell_length_a     6.61328
_cell_length_b     9.76304
_cell_length_c     9.76305
_cell_angle_alpha  68.79888
_cell_angle_beta   81.60701
_cell_angle_gamma  81.60701
_cell_volume       578.42551
_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 0.11997 0.71920 0.64154 1.00000
  Tb2 Tb 0.38003 0.35846 0.28080 1.00000
  Tb3 Tb 0.88003 0.28080 0.35846 1.00000
  Tb4 Tb 0.61997 0.64154 0.71920 1.00000
  Ce1 Ce 0.25000 0.09744 0.90256 1.00000
  Ce2 Ce 0.75000 0.90256 0.09744 1.00000
  Th1 Th 0.49626 0.66101 0.35934 1.00000
  Th2 Th 0.00374 0.64066 0.33899 1.00000
  Th3 Th 0.50374 0.33899 0.64066 1.00000
  Th4 Th 0.99626 0.35934 0.66101 1.00000
  Th5 Th 0.70575 0.95290 0.40585 1.00000
  Th6 Th 0.79425 0.59415 0.04710 1.00000
  Th7 Th 0.29425 0.04710 0.59415 1.00000
  Th8 Th 0.20575 0.40585 0.95290 1.00000
  Th9 Th 0.28365 0.76493 0.99042 1.00000
  Th10 Th 0.21635 0.00958 0.23507 1.00000
  Th11 Th 0.71635 0.23507 0.00958 1.00000
  Th12 Th 0.78365 0.99042 0.76493 1.00000
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