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K2Pu2CuS6

Alexandria ALEX

Alex-ID: agm004585474 · 空间群: C2/m (#12)

基础信息

化学式
K2Pu2CuS6
Alex-ID
agm004585474
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
301.73
ų
晶胞参数 a
6.9719
Å
晶胞参数 b
6.9719
Å
晶胞参数 c
7.7991
Å
α 角
97.22
°
β 角
97.22
°
γ 角
124.27
°

组成

元素组成(原子分数)
组成信息
化学式
K2Pu2CuS6
K
2.00 · 18.2%
Pu
2.00 · 18.2%
Cu
1.00 · 9.1%
S
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1237
eV/atom
形成能
-1.5005
eV/atom
校正后总能量
-76.2984
eV
原始总能量
-72.3176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0235
eV
费米能级态密度
13.7736
总磁矩
6.9790
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

K2(PuS2)3 KS3 KPuCuS3

计算时间

2022-06-25 00:45:37.979641

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: agm004585474).

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 agm004585474
data_agm004585474
_cell_length_a     6.97191
_cell_length_b     6.97191
_cell_length_c     7.79909
_cell_angle_alpha  97.21904
_cell_angle_beta   97.21904
_cell_angle_gamma  124.27431
_cell_volume       301.72909
_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 0.84718 0.15282 0.00000 1.00000
  K2 K 0.15282 0.84718 0.00000 1.00000
  Pu1 Pu 0.33706 0.66294 0.50000 1.00000
  Pu2 Pu 0.66294 0.33706 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75639 0.75639 0.66732 1.00000
  S2 S 0.05405 0.42079 0.69810 1.00000
  S3 S 0.24361 0.24361 0.33268 1.00000
  S4 S 0.42079 0.05405 0.69810 1.00000
  S5 S 0.94595 0.57921 0.30190 1.00000
  S6 S 0.57921 0.94595 0.30190 1.00000
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