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KPu2CuS5

Alexandria ALEX

Alex-ID: agm005176503 · 空间群: I4/mcm (#140)

基础信息

化学式
KPu2CuS5
Alex-ID
agm005176503
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
391.03
ų
晶胞参数 a
7.5865
Å
晶胞参数 b
7.5865
Å
晶胞参数 c
8.6567
Å
α 角
115.99
°
β 角
115.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KPu2CuS5
K
2.00 · 11.1%
Pu
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0922
eV/atom
形成能
-1.5833
eV/atom
校正后总能量
-137.6259
eV
原始总能量
-130.9913
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
24.1120
总磁矩
15.9846
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

PuS2 KPuCuS3

计算时间

2023-01-19 13:52:55.435488

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: agm005176503).

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 agm005176503
data_agm005176503
_cell_length_a     7.58647
_cell_length_b     7.58647
_cell_length_c     8.65666
_cell_angle_alpha  115.98828
_cell_angle_beta   115.98828
_cell_angle_gamma  90.00000
_cell_volume       391.03447
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Pu1 Pu 0.16598 0.33402 0.00000 1.00000
  Pu2 Pu 0.66598 0.16598 0.00000 1.00000
  Pu3 Pu 0.33402 0.83402 1.00000 1.00000
  Pu4 Pu 0.83402 0.66598 0.00000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  S1 S 0.98226 0.48226 0.25206 1.00000
  S2 S 0.73020 0.23020 0.74794 1.00000
  S3 S 0.01774 0.51774 0.74794 1.00000
  S4 S 0.23020 0.01774 0.74794 1.00000
  S5 S 0.51774 0.73020 0.74794 1.00000
  S6 S 0.76980 0.98226 0.25206 1.00000
  S7 S 0.48226 0.26980 0.25206 1.00000
  S8 S 0.26980 0.76980 0.25206 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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