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K4Co(PS4)2

Alexandria ALEX

Alex-ID: agm020170069 · 空间群: P-1 (#2)

基础信息

化学式
K4Co(PS4)2
Alex-ID
agm020170069
元素数
4
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
421.14
ų
晶胞参数 a
6.7166
Å
晶胞参数 b
7.3099
Å
晶胞参数 c
8.9717
Å
α 角
84.40
°
β 角
78.22
°
γ 角
78.03
°

组成

元素组成(原子分数)
组成信息
化学式
K4Co(PS4)2
K
4.00 · 26.7%
Co
1.00 · 6.7%
P
2.00 · 13.3%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0299
eV/atom
形成能
-1.1550
eV/atom
校正后总能量
-72.6974
eV
原始总能量
-67.3898
eV

电子结构

间接带隙
0.0568
eV
直接带隙
0.0667
eV
费米能级态密度
6.1888
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C4D8_31_spg2

分解产物

CoS2 K2PS3

计算时间

2025-01-06 21:06:16

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: agm020170069).

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 agm020170069
data_agm020170069
_cell_length_a     6.71657
_cell_length_b     7.30988
_cell_length_c     8.97170
_cell_angle_alpha  84.39619
_cell_angle_beta   78.21920
_cell_angle_gamma  78.03490
_cell_volume       421.13519
_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 0.23274 0.31296 0.12475 1.00000
  K2 K 0.70605 0.24053 0.51702 1.00000
  K3 K 0.29395 0.75947 0.48298 1.00000
  K4 K 0.76726 0.68704 0.87525 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  P1 P 0.82741 0.76280 0.27664 1.00000
  P2 P 0.17259 0.23720 0.72336 1.00000
  S1 S 0.70015 0.00565 0.15485 1.00000
  S2 S 0.72958 0.53494 0.22844 1.00000
  S3 S 0.12889 0.77557 0.15875 1.00000
  S4 S 0.78326 0.78931 0.50365 1.00000
  S5 S 0.21674 0.21069 0.49635 1.00000
  S6 S 0.87111 0.22443 0.84125 1.00000
  S7 S 0.27042 0.46506 0.77156 1.00000
  S8 S 0.29985 0.99435 0.84515 1.00000
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