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K5(PS6)2

Alexandria ALEX

Alex-ID: agm005647545 · 空间群: P-1 (#2)

基础信息

化学式
K5(PS6)2
Alex-ID
agm005647545
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
556.20
ų
晶胞参数 a
9.8973
Å
晶胞参数 b
10.1393
Å
晶胞参数 c
18.2697
Å
α 角
153.32
°
β 角
137.35
°
γ 角
47.15
°

组成

元素组成(原子分数)
组成信息
化学式
K5(PS6)2
K
5.00 · 26.3%
P
2.00 · 10.5%
S
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1679
eV/atom
形成能
-0.9709
eV/atom
校正后总能量
-84.3063
eV
原始总能量
-76.3448
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
6.0215
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_524_spg2

分解产物

K4P2S9 KS3

计算时间

2023-06-26 11:08:45.689320

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: agm005647545).

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 agm005647545
data_agm005647545
_cell_length_a     9.89730
_cell_length_b     10.13928
_cell_length_c     18.26967
_cell_angle_alpha  153.31546
_cell_angle_beta   137.35419
_cell_angle_gamma  47.15063
_cell_volume       556.20285
_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 0.66700 0.64152 0.43287 1.00000
  K2 K 0.72676 0.80287 0.26265 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.27324 0.19713 0.73735 1.00000
  K5 K 0.33300 0.35848 0.56713 1.00000
  P1 P 0.27148 0.98559 0.96987 1.00000
  P2 P 0.72852 0.01441 0.03013 1.00000
  S1 S 0.23712 0.88697 0.16906 1.00000
  S2 S 0.03500 0.18136 0.18639 1.00000
  S3 S 0.31907 0.34085 0.23801 1.00000
  S4 S 0.03633 0.59076 0.43316 1.00000
  S5 S 0.19450 0.73370 0.34269 1.00000
  S6 S 0.51595 0.31976 0.06129 1.00000
  S7 S 0.48405 0.68024 0.93871 1.00000
  S8 S 0.96367 0.40924 0.56684 1.00000
  S9 S 0.80550 0.26630 0.65731 1.00000
  S10 S 0.96500 0.81864 0.81361 1.00000
  S11 S 0.68093 0.65915 0.76199 1.00000
  S12 S 0.76288 0.11303 0.83094 1.00000
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