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K2PuSnS5

Alexandria ALEX

Alex-ID: agm005155428 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2PuSnS5
Alex-ID
agm005155428
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
521.62
ų
晶胞参数 a
4.0195
Å
晶胞参数 b
9.0680
Å
晶胞参数 c
14.6761
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.80
°

组成

元素组成(原子分数)
组成信息
化学式
K2PuSnS5
K
4.00 · 22.2%
Pu
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0704
eV/atom
形成能
-1.4079
eV/atom
校正后总能量
-107.6950
eV
原始总能量
-101.0604
eV

电子结构

间接带隙
0.0295
eV
直接带隙
0.0377
eV
费米能级态密度
19.2776
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

K2(PuS2)3 K2SnS3 K2Sn2S5 PuS3

计算时间

2023-01-26 03:40:04.172783

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: agm005155428).

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 agm005155428
data_agm005155428
_cell_length_a     4.01950
_cell_length_b     9.06798
_cell_length_c     14.67612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.80488
_cell_volume       521.62264
_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 0.86983 0.73965 0.75383 1.00000
  K2 K 0.12386 0.24771 0.72816 1.00000
  K3 K 0.13017 0.26035 0.25383 1.00000
  K4 K 0.87614 0.75229 0.22816 1.00000
  Pu1 Pu 0.76708 0.53416 0.50087 1.00000
  Pu2 Pu 0.23292 0.46584 0.00087 1.00000
  Sn1 Sn 0.49947 0.99893 0.96327 1.00000
  Sn2 Sn 0.50053 0.00107 0.46327 1.00000
  S1 S 0.38307 0.76613 0.04650 1.00000
  S2 S 0.72625 0.45250 0.88336 1.00000
  S3 S 0.49778 0.99555 0.80408 1.00000
  S4 S 0.28214 0.56428 0.61669 1.00000
  S5 S 0.92961 0.85923 0.52723 1.00000
  S6 S 0.61693 0.23387 0.54650 1.00000
  S7 S 0.27375 0.54750 0.38336 1.00000
  S8 S 0.50222 0.00445 0.30408 1.00000
  S9 S 0.71786 0.43572 0.11669 1.00000
  S10 S 0.07039 0.14077 0.02723 1.00000
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