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Tb2Pu5Np2

Alexandria ALEX

Alex-ID: agm009793787 · 空间群: P-1 (#2)

基础信息

化学式
Tb2Pu5Np2
Alex-ID
agm009793787
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
196.74
ų
晶胞参数 a
3.4222
Å
晶胞参数 b
6.2327
Å
晶胞参数 c
9.9550
Å
α 角
82.92
°
β 角
109.86
°
γ 角
98.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pu5Np2
Tb
2.00 · 22.2%
Pu
5.00 · 55.6%
Np
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0884
eV/atom
形成能
0.0884
eV/atom
校正后总能量
-106.0100
eV
原始总能量
-106.0100
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
19.7099
总磁矩
5.6725
μB

其他信息

原型 ID

A2B2C5_1028_spg2

分解产物

Tb Pu Np

计算时间

2024-03-19 01:46:52

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: agm009793787).

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 agm009793787
data_agm009793787
_cell_length_a     3.42218
_cell_length_b     6.23273
_cell_length_c     9.95496
_cell_angle_alpha  82.91932
_cell_angle_beta   109.85709
_cell_angle_gamma  98.89548
_cell_volume       196.73509
_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 0.15462 0.53400 0.83990 1.00000
  Tb2 Tb 0.84538 0.46600 0.16010 1.00000
  Pu1 Pu 0.26588 0.37916 0.54556 1.00000
  Pu2 Pu 0.73412 0.62084 0.45444 1.00000
  Pu3 Pu 0.51478 0.90579 0.26829 1.00000
  Pu4 Pu 0.48522 0.09421 0.73171 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.83124 0.87702 0.63535 1.00000
  Np2 Np 0.16876 0.12298 0.36465 1.00000
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