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Tb2Sm3Th4

Alexandria ALEX

Alex-ID: agm005663377 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Sm3Th4
Alex-ID
agm005663377
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
295.57
ų
晶胞参数 a
9.5768
Å
晶胞参数 b
9.5768
Å
晶胞参数 c
8.9710
Å
α 角
103.66
°
β 角
103.66
°
γ 角
21.72
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Sm3Th4
Tb
2.00 · 22.2%
Sm
3.00 · 33.3%
Th
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
0.0343
eV/atom
校正后总能量
-52.8160
eV
原始总能量
-52.8160
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.5527
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_712_spg12

分解产物

Tb2Th3 SmTh4 Sm

计算时间

2023-07-03 13:16:13.450807

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: agm005663377).

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 agm005663377
data_agm005663377
_cell_length_a     9.57683
_cell_length_b     9.57683
_cell_length_c     8.97104
_cell_angle_alpha  103.65615
_cell_angle_beta   103.65615
_cell_angle_gamma  21.72112
_cell_volume       295.57395
_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 0.26106 0.26106 0.32846 1.00000
  Tb2 Tb 0.73894 0.73894 0.67154 1.00000
  Sm1 Sm 0.40851 0.40851 0.66572 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.59149 0.59149 0.33428 1.00000
  Th1 Th 0.33106 0.33106 0.00002 1.00000
  Th2 Th 0.66894 0.66894 0.99998 1.00000
  Th3 Th 0.07626 0.07626 0.66925 1.00000
  Th4 Th 0.92374 0.92374 0.33075 1.00000
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