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Tb7Ho3Pu2

Alexandria ALEX

Alex-ID: agm101172425 · 空间群: R-3 (#148)

基础信息

化学式
Tb7Ho3Pu2
Alex-ID
agm101172425
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
370.53
ų
晶胞参数 a
6.1299
Å
晶胞参数 b
6.1322
Å
晶胞参数 c
11.9194
Å
α 角
75.08
°
β 角
75.10
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
Tb7Ho3Pu2
Tb
7.00 · 58.3%
Ho
3.00 · 25.0%
Pu
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0636
eV/atom
形成能
0.0595
eV/atom
校正后总能量
-74.1112
eV
原始总能量
-74.1112
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
26.4372
总磁矩
12.2071
μB

其他信息

原型 ID

A2B3C7_696_spg8

分解产物

Tb5Ho Tb2Ho Pu

计算时间

2025-05-17 15:28:16

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: agm101172425).

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 agm101172425
data_agm101172425
_cell_length_a     6.12995
_cell_length_b     6.13224
_cell_length_c     11.91938
_cell_angle_alpha  75.07851
_cell_angle_beta   75.10132
_cell_angle_gamma  60.00738
_cell_volume       370.52999
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.58005 0.25464 0.24701 1.00000
  Tb3 Tb 0.91859 0.58026 0.24703 1.00000
  Tb4 Tb 0.25451 0.91867 0.24699 1.00000
  Tb5 Tb 0.41995 0.74536 0.75299 1.00000
  Tb6 Tb 0.74549 0.08133 0.75301 1.00000
  Tb7 Tb 0.08141 0.41974 0.75297 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.83412 0.83414 0.49757 1.00000
  Ho3 Ho 0.16588 0.16586 0.50243 1.00000
  Pu1 Pu 0.66657 0.66643 0.00038 1.00000
  Pu2 Pu 0.33343 0.33357 0.99962 1.00000
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