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Tb3PuPt5

Alexandria ALEX

Alex-ID: agm072479880 · 空间群: Cm (#8)

基础信息

化学式
Tb3PuPt5
Alex-ID
agm072479880
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
198.53
ų
晶胞参数 a
4.1536
Å
晶胞参数 b
6.5817
Å
晶胞参数 c
7.7124
Å
α 角
96.78
°
β 角
90.00
°
γ 角
108.38
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3PuPt5
Tb
3.00 · 33.3%
Pu
1.00 · 11.1%
Pt
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1862
eV/atom
形成能
-0.9272
eV/atom
校正后总能量
-67.0139
eV
原始总能量
-67.0139
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0186
eV
费米能级态密度
13.1710
总磁矩
5.0900
μB

其他信息

原型 ID

AB3C5_1267_spg8

分解产物

PuPt2 TbPt

计算时间

2024-09-25 23:01:01.100063

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: agm072479880).

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 agm072479880
data_agm072479880
_cell_length_a     4.15358
_cell_length_b     6.58169
_cell_length_c     7.71244
_cell_angle_alpha  96.77634
_cell_angle_beta   90.00210
_cell_angle_gamma  108.37857
_cell_volume       198.53278
_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 0.46682 0.93496 0.60883 1.00000
  Tb2 Tb 0.18901 0.37955 0.41473 1.00000
  Tb3 Tb 0.69920 0.39996 0.02483 1.00000
  Pu1 Pu 0.97161 0.94528 0.01443 1.00000
  Pt1 Pt 0.33461 0.67111 0.90250 1.00000
  Pt2 Pt 0.12151 0.24451 0.76396 1.00000
  Pt3 Pt 0.86857 0.73817 0.33667 1.00000
  Pt4 Pt 0.52937 0.06062 0.25534 1.00000
  Pt5 Pt 0.78206 0.56605 0.65523 1.00000
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