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Tb12Dy6Pu

Alexandria ALEX

Alex-ID: agm006118627 · 空间群: R-3 (#148)

基础信息

化学式
Tb12Dy6Pu
Alex-ID
agm006118627
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
598.49
ų
晶胞参数 a
9.3791
Å
晶胞参数 b
9.3791
Å
晶胞参数 c
9.3791
Å
α 角
110.93
°
β 角
110.93
°
γ 角
110.93
°

组成

元素组成(原子分数)
组成信息
化学式
Tb12Dy6Pu
Tb
12.00 · 63.2%
Dy
6.00 · 31.6%
Pu
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0373
eV/atom
形成能
0.0326
eV/atom
校正后总能量
-96.9219
eV
原始总能量
-96.9219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
32.4378
总磁矩
-6.3822
μB

其他信息

原型 ID

AB6C12_30_spg148

分解产物

Tb5Dy TbDy5 Pu

计算时间

2023-08-30 01:17:59.255508

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: agm006118627).

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 agm006118627
data_agm006118627
_cell_length_a     9.37907
_cell_length_b     9.37907
_cell_length_c     9.37907
_cell_angle_alpha  110.92549
_cell_angle_beta   110.92549
_cell_angle_gamma  110.92549
_cell_volume       598.49225
_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 0.37063 0.05466 0.58078 1.00000
  Tb2 Tb 0.05466 0.58078 0.37063 1.00000
  Tb3 Tb 0.58078 0.37063 0.05466 1.00000
  Tb4 Tb 0.62937 0.94534 0.41922 1.00000
  Tb5 Tb 0.94534 0.41922 0.62937 1.00000
  Tb6 Tb 0.41922 0.62937 0.94534 1.00000
  Tb7 Tb 0.10516 0.15618 0.73899 1.00000
  Tb8 Tb 0.26101 0.89484 0.84382 1.00000
  Tb9 Tb 0.84382 0.26101 0.89484 1.00000
  Tb10 Tb 0.89484 0.84382 0.26101 1.00000
  Tb11 Tb 0.73899 0.10516 0.15618 1.00000
  Tb12 Tb 0.15618 0.73899 0.10516 1.00000
  Dy1 Dy 0.20935 0.31381 0.47065 1.00000
  Dy2 Dy 0.68619 0.52935 0.79065 1.00000
  Dy3 Dy 0.52935 0.79065 0.68619 1.00000
  Dy4 Dy 0.79065 0.68619 0.52935 1.00000
  Dy5 Dy 0.31381 0.47065 0.20935 1.00000
  Dy6 Dy 0.47065 0.20935 0.31381 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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