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K3SmPa3Se8

Alexandria ALEX

Alex-ID: agm004692002 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K3SmPa3Se8
Alex-ID
agm004692002
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
475.45
ų
晶胞参数 a
8.3398
Å
晶胞参数 b
8.3394
Å
晶胞参数 c
9.2474
Å
α 角
116.81
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
K3SmPa3Se8
K
3.00 · 20.0%
Sm
1.00 · 6.7%
Pa
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
-1.4396
eV/atom
校正后总能量
-86.0453
eV
原始总能量
-86.0453
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
17.9915
总磁矩
5.0456
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

KPa2Se3 Pa2Se3 K2Pa2Se5 KSmSe2

计算时间

2023-02-08 15:28:03.279751

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: agm004692002).

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 agm004692002
data_agm004692002
_cell_length_a     8.33981
_cell_length_b     8.33942
_cell_length_c     9.24737
_cell_angle_alpha  116.81229
_cell_angle_beta   90.00023
_cell_angle_gamma  120.00198
_cell_volume       475.45222
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.26306 0.52612 0.28925 1.00000
  Se2 Se 0.73694 0.47388 0.71075 1.00000
  Se3 Se 0.76083 0.52166 0.29231 1.00000
  Se4 Se 0.23917 0.47834 0.70769 1.00000
  Se5 Se 0.76085 0.03142 0.29232 1.00000
  Se6 Se 0.23915 0.96858 0.70768 1.00000
  Se7 Se 0.27057 0.03142 0.29232 1.00000
  Se8 Se 0.72943 0.96858 0.70768 1.00000
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