K3Pu2Cu3Se7

Alexandria ALEX

Alex-ID: agm008631270 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

K3Pu2Cu3Se7

Alex-ID

agm008631270

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

781.00

Å³

晶胞参数 a

7.7798

晶胞参数 b

7.7798

晶胞参数 c

25.2319

α 角

90.00

β 角

90.00

γ 角

149.24

组成

元素组成（原子分数）

组成信息

化学式

K3Pu2Cu3Se7

6.00 · 20.0%

4.00 · 13.3%

6.00 · 20.0%

14.00 · 46.7%

能量与稳定性

凸包上方能量

0.0031

eV/atom

形成能

-1.0139

eV/atom

校正后总能量

-168.1863

原始总能量

-168.1863

电子结构

间接带隙

0.0000

直接带隙

0.0180

费米能级态密度

39.0182

总磁矩

16.1210

μB

其他信息

原型 ID

A2B3C3D7_4_spg63

分解产物

K2Pu(CuSe2)2 KPuCuSe3

计算时间

2024-11-02 02:33:56.368090

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: agm008631270).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008631270
data_agm008631270
_cell_length_a     7.77982
_cell_length_b     7.77982
_cell_length_c     25.23190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.24278
_cell_volume       780.99964
_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 0.05005 0.94995 0.06406 1.00000
  K2 K 0.05005 0.94995 0.43594 1.00000
  K3 K 0.94995 0.05005 0.56406 1.00000
  K4 K 0.56403 0.43597 0.25000 1.00000
  K5 K 0.94995 0.05005 0.93594 1.00000
  K6 K 0.43597 0.56403 0.75000 1.00000
  Pu1 Pu 0.30930 0.69070 0.35647 1.00000
  Pu2 Pu 0.69070 0.30930 0.64353 1.00000
  Pu3 Pu 0.69070 0.30930 0.85647 1.00000
  Pu4 Pu 0.30930 0.69070 0.14353 1.00000
  Cu1 Cu 0.76235 0.23765 0.46241 1.00000
  Cu2 Cu 0.76235 0.23765 0.03759 1.00000
  Cu3 Cu 0.83933 0.16067 0.25000 1.00000
  Cu4 Cu 0.23765 0.76235 0.96241 1.00000
  Cu5 Cu 0.16067 0.83933 0.75000 1.00000
  Cu6 Cu 0.23765 0.76235 0.53759 1.00000
  Se1 Se 0.75375 0.24625 0.75000 1.00000
  Se2 Se 0.35871 0.64129 0.03287 1.00000
  Se3 Se 0.93188 0.06812 0.32888 1.00000
  Se4 Se 0.68498 0.31502 0.37689 1.00000
  Se5 Se 0.68498 0.31502 0.12311 1.00000
  Se6 Se 0.31502 0.68498 0.62311 1.00000
  Se7 Se 0.24625 0.75375 0.25000 1.00000
  Se8 Se 0.31502 0.68498 0.87689 1.00000
  Se9 Se 0.06812 0.93188 0.82888 1.00000
  Se10 Se 0.06812 0.93188 0.67112 1.00000
  Se11 Se 0.64129 0.35871 0.96713 1.00000
  Se12 Se 0.93188 0.06812 0.17112 1.00000
  Se13 Se 0.64129 0.35871 0.53287 1.00000
  Se14 Se 0.35871 0.64129 0.46713 1.00000

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