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K2PaAlS5

Alexandria ALEX

Alex-ID: agm005159902 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2PaAlS5
Alex-ID
agm005159902
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
523.83
ų
晶胞参数 a
4.0469
Å
晶胞参数 b
9.3869
Å
晶胞参数 c
14.1215
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.45
°

组成

元素组成(原子分数)
组成信息
化学式
K2PaAlS5
K
4.00 · 22.2%
Pa
2.00 · 11.1%
Al
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0888
eV/atom
形成能
-1.7438
eV/atom
校正后总能量
-103.5599
eV
原始总能量
-96.9253
eV

电子结构

间接带隙
0.8870
eV
直接带隙
0.9639
eV
费米能级态密度
-0.1234
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_78_spg36

分解产物

KPaS3 KAlS2

计算时间

2023-01-06 14:25:41.739131

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: agm005159902).

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 agm005159902
data_agm005159902
_cell_length_a     4.04692
_cell_length_b     9.38689
_cell_length_c     14.12146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.44850
_cell_volume       523.83381
_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 0.87999 0.75997 0.83287 1.00000
  K2 K 0.09516 0.19032 0.66678 1.00000
  K3 K 0.12001 0.24003 0.33287 1.00000
  K4 K 0.90484 0.80968 0.16678 1.00000
  Pa1 Pa 0.79060 0.58120 0.53324 1.00000
  Pa2 Pa 0.20940 0.41880 0.03324 1.00000
  Al1 Al 0.56834 0.13669 0.92029 1.00000
  Al2 Al 0.43166 0.86331 0.42029 1.00000
  S1 S 0.34248 0.68496 0.00916 1.00000
  S2 S 0.69456 0.38913 0.90298 1.00000
  S3 S 0.50699 0.01398 0.79172 1.00000
  S4 S 0.29546 0.59091 0.65391 1.00000
  S5 S 0.94125 0.88250 0.51302 1.00000
  S6 S 0.65752 0.31504 0.50916 1.00000
  S7 S 0.30544 0.61087 0.40298 1.00000
  S8 S 0.49301 0.98602 0.29172 1.00000
  S9 S 0.70454 0.40909 0.15391 1.00000
  S10 S 0.05875 0.11750 0.01302 1.00000
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