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Tb2PuRu2

Alexandria ALEX

Alex-ID: agm003390761 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tb2PuRu2
Alex-ID
agm003390761
元素数
3
位点数
10
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
233.60
ų
晶胞参数 a
4.1214
Å
晶胞参数 b
5.9844
Å
晶胞参数 c
10.0884
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.14
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2PuRu2
Tb
4.00 · 40.0%
Pu
2.00 · 20.0%
Ru
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1152
eV/atom
形成能
-0.2663
eV/atom
校正后总能量
-86.9595
eV
原始总能量
-86.9595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
12.6033
总磁矩
8.3941
μB

其他信息

原型 ID

AB2C2_1331_spg36

分解产物

Tb2PuRu2

计算时间

2022-02-11 20:33:44.800853

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: agm003390761).

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 agm003390761
data_agm003390761
_cell_length_a     4.12137
_cell_length_b     5.98438
_cell_length_c     10.08837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.14173
_cell_volume       233.60123
_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 0.89999 0.79999 0.14267 1.00000
  Tb2 Tb 0.34389 0.68779 0.83974 1.00000
  Tb3 Tb 0.10001 0.20001 0.64267 1.00000
  Tb4 Tb 0.65611 0.31221 0.33974 1.00000
  Pu1 Pu 0.63388 0.26777 0.97800 1.00000
  Pu2 Pu 0.36612 0.73223 0.47800 1.00000
  Ru1 Ru 0.17681 0.35363 0.12811 1.00000
  Ru2 Ru 0.01263 0.02525 0.89679 1.00000
  Ru3 Ru 0.82319 0.64637 0.62811 1.00000
  Ru4 Ru 0.98737 0.97475 0.39679 1.00000
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