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Tb6Sm3Pu

Alexandria ALEX

Alex-ID: agm006013045 · 空间群: R3 (#146)

基础信息

化学式
Tb6Sm3Pu
Alex-ID
agm006013045
元素数
3
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
325.57
ų
晶胞参数 a
9.8419
Å
晶胞参数 b
9.8418
Å
晶胞参数 c
6.8811
Å
α 角
44.35
°
β 角
44.35
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Sm3Pu
Tb
6.00 · 60.0%
Sm
3.00 · 30.0%
Pu
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2587
eV/atom
形成能
0.2558
eV/atom
校正后总能量
-53.7386
eV
原始总能量
-53.7386
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
18.3701
总磁矩
8.0518
μB

其他信息

原型 ID

AB3C6_299_spg146

分解产物

Tb2Sm Pu

计算时间

2023-09-22 00:22:19

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: agm006013045).

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 agm006013045
data_agm006013045
_cell_length_a     9.84190
_cell_length_b     9.84182
_cell_length_c     6.88110
_cell_angle_alpha  44.34639
_cell_angle_beta   44.34622
_cell_angle_gamma  60.00004
_cell_volume       325.56716
_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 0.90291 0.58067 0.29447 1.00000
  Tb2 Tb 0.22195 0.90291 0.29447 1.00000
  Tb3 Tb 0.58067 0.22195 0.29448 1.00000
  Tb4 Tb 0.07142 0.40486 0.79072 1.00000
  Tb5 Tb 0.73300 0.07142 0.79073 1.00000
  Tb6 Tb 0.40486 0.73300 0.79072 1.00000
  Sm1 Sm 0.39698 0.39697 0.80907 1.00000
  Sm2 Sm 0.65306 0.65306 0.04082 1.00000
  Sm3 Sm 0.13860 0.13860 0.58422 1.00000
  Pu1 Pu 0.89657 0.89657 0.31029 1.00000
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