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K2PuS3

Alexandria ALEX

Alex-ID: agm014454802 · 空间群: C2/c (#15)

基础信息

化学式
K2PuS3
Alex-ID
agm014454802
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
327.47
ų
晶胞参数 a
7.4403
Å
晶胞参数 b
7.4403
Å
晶胞参数 c
7.0720
Å
α 角
78.20
°
β 角
101.80
°
γ 角
64.81
°

组成

元素组成(原子分数)
组成信息
化学式
K2PuS3
K
4.00 · 33.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0777
eV/atom
形成能
-1.6704
eV/atom
校正后总能量
-77.8824
eV
原始总能量
-73.9017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
16.3476
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C3_1890_spg9

分解产物

K2PuS3

计算时间

2025-04-14 09:00:23

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: agm014454802).

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 agm014454802
data_agm014454802
_cell_length_a     7.44033
_cell_length_b     7.44033
_cell_length_c     7.07195
_cell_angle_alpha  78.20026
_cell_angle_beta   101.79974
_cell_angle_gamma  64.81306
_cell_volume       327.46749
_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 0.92172 0.92172 0.25000 1.00000
  K2 K 0.23542 0.23542 0.25000 1.00000
  K3 K 0.07828 0.07828 0.75000 1.00000
  K4 K 0.76458 0.76458 0.75000 1.00000
  Pu1 Pu 0.59004 0.59004 0.25000 1.00000
  Pu2 Pu 0.40996 0.40996 0.75000 1.00000
  S1 S 0.62053 0.24741 0.50890 1.00000
  S2 S 0.75259 0.37947 0.00890 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
  S4 S 0.37947 0.75259 0.49110 1.00000
  S5 S 0.50000 0.00000 0.00000 1.00000
  S6 S 0.24741 0.62053 0.99110 1.00000
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