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K3Tb2Pu3

Alexandria ALEX

Alex-ID: agm010010643 · 空间群: C2/m (#12)

基础信息

化学式
K3Tb2Pu3
Alex-ID
agm010010643
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
291.06
ų
晶胞参数 a
10.2207
Å
晶胞参数 b
10.2207
Å
晶胞参数 c
10.5545
Å
α 角
58.33
°
β 角
58.33
°
γ 角
18.16
°

组成

元素组成(原子分数)
组成信息
化学式
K3Tb2Pu3
K
3.00 · 37.5%
Tb
2.00 · 25.0%
Pu
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.5983
eV/atom
形成能
0.5983
eV/atom
校正后总能量
-50.7808
eV
原始总能量
-50.7808
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
19.6514
总磁矩
6.8316
μB

其他信息

原型 ID

A2B3C3_1664_spg2

分解产物

K Tb Pu

计算时间

2024-05-29 19:38:50.329553

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: agm010010643).

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 agm010010643
data_agm010010643
_cell_length_a     10.22071
_cell_length_b     10.22071
_cell_length_c     10.55449
_cell_angle_alpha  58.33445
_cell_angle_beta   58.33445
_cell_angle_gamma  18.16061
_cell_volume       291.06114
_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
  K1 K 0.85723 0.85723 0.36414 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.14277 0.14277 0.63586 1.00000
  Tb1 Tb 0.25469 0.25469 0.84932 1.00000
  Tb2 Tb 0.74531 0.74531 0.15068 1.00000
  Pu1 Pu 0.40903 0.40903 0.91348 1.00000
  Pu2 Pu 0.59097 0.59097 0.08652 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
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