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Tb3Ho2PuSe6

Alexandria ALEX

Alex-ID: agm024555509 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Ho2PuSe6
Alex-ID
agm024555509
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
289.96
ų
晶胞参数 a
7.0729
Å
晶胞参数 b
7.0729
Å
晶胞参数 c
7.1002
Å
α 角
80.45
°
β 角
99.55
°
γ 角
59.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Ho2PuSe6
Tb
3.00 · 25.0%
Ho
2.00 · 16.7%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-1.7287
eV/atom
校正后总能量
-79.0734
eV
原始总能量
-79.0734
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
13.3186
总磁矩
5.9924
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Tb4PuSe5 Tb2Ho3PuSe6 Tb4HoSe5

计算时间

2024-12-23 14:56:23

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: agm024555509).

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 agm024555509
data_agm024555509
_cell_length_a     7.07292
_cell_length_b     7.07292
_cell_length_c     7.10019
_cell_angle_alpha  80.44735
_cell_angle_beta   99.55265
_cell_angle_gamma  59.93984
_cell_volume       289.96219
_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 0.16595 0.16595 0.00000 1.00000
  Tb2 Tb 0.83405 0.83405 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.33237 0.33237 0.50000 1.00000
  Ho2 Ho 0.66763 0.66763 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.42023 0.91663 0.74938 1.00000
  Se2 Se 0.25504 0.74496 0.25264 1.00000
  Se3 Se 0.57977 0.08337 0.25062 1.00000
  Se4 Se 0.08337 0.57977 0.74938 1.00000
  Se5 Se 0.74496 0.25504 0.74736 1.00000
  Se6 Se 0.91663 0.42023 0.25062 1.00000
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