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K2PaCoS5

Alexandria ALEX

Alex-ID: agm005159804 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2PaCoS5
Alex-ID
agm005159804
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
507.80
ų
晶胞参数 a
4.0141
Å
晶胞参数 b
9.6791
Å
晶胞参数 c
13.3602
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.97
°

组成

元素组成(原子分数)
组成信息
化学式
K2PaCoS5
K
4.00 · 22.2%
Pa
2.00 · 11.1%
Co
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1358
eV/atom
形成能
-1.4592
eV/atom
校正后总能量
-105.1939
eV
原始总能量
-98.5593
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
8.3516
总磁矩
2.3992
μB

其他信息

原型 ID

ABC2D5_218_spg36

分解产物

KPaS3 Co3S4 K3PaS4 CoS2

计算时间

2023-01-19 13:53:31.998900

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: agm005159804).

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 agm005159804
data_agm005159804
_cell_length_a     4.01408
_cell_length_b     9.67908
_cell_length_c     13.36020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.96761
_cell_volume       507.79689
_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 0.88140 0.76280 0.84873 1.00000
  K2 K 0.12671 0.25342 0.69317 1.00000
  K3 K 0.11860 0.23720 0.34873 1.00000
  K4 K 0.87329 0.74658 0.19317 1.00000
  Pa1 Pa 0.80202 0.60403 0.52848 1.00000
  Pa2 Pa 0.19798 0.39597 0.02848 1.00000
  Co1 Co 0.57694 0.15388 0.91326 1.00000
  Co2 Co 0.42306 0.84612 0.41326 1.00000
  S1 S 0.32947 0.65894 0.02059 1.00000
  S2 S 0.69350 0.38699 0.89323 1.00000
  S3 S 0.50933 0.01866 0.79103 1.00000
  S4 S 0.31495 0.62991 0.65812 1.00000
  S5 S 0.94309 0.88618 0.47737 1.00000
  S6 S 0.67053 0.34106 0.52059 1.00000
  S7 S 0.30650 0.61301 0.39323 1.00000
  S8 S 0.49067 0.98134 0.29103 1.00000
  S9 S 0.68505 0.37009 0.15812 1.00000
  S10 S 0.05691 0.11382 0.97737 1.00000
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