K4P2PdS8

Alexandria ALEX

Alex-ID: agm020162596 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K4P2PdS8

Alex-ID

agm020162596

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

838.57

Å³

晶胞参数 a

7.1825

晶胞参数 b

12.6846

晶胞参数 c

9.2356

α 角

90.00

β 角

94.73

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K4P2PdS8

8.00 · 26.7%

4.00 · 13.3%

2.00 · 6.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0102

eV/atom

形成能

-1.1901

eV/atom

校正后总能量

-142.5843

原始总能量

-131.9689

电子结构

间接带隙

1.6138

直接带隙

1.7112

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D8_45_spg14

分解产物

K4P2PdS8

计算时间

2025-01-19 03:24:03

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: agm020162596).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020162596
data_agm020162596
_cell_length_a     7.18255
_cell_length_b     12.68464
_cell_length_c     9.23559
_cell_angle_alpha  90.00000
_cell_angle_beta   94.73447
_cell_angle_gamma  90.00000
_cell_volume       838.56517
_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 0.64469 0.86240 0.65279 1.00000
  K2 K 0.35531 0.36240 0.84721 1.00000
  K3 K 0.35531 0.13760 0.34721 1.00000
  K4 K 0.64469 0.63760 0.15279 1.00000
  K5 K 0.18417 0.64250 0.53868 1.00000
  K6 K 0.81583 0.14250 0.96132 1.00000
  K7 K 0.81583 0.35750 0.46132 1.00000
  K8 K 0.18417 0.85750 0.03868 1.00000
  P1 P 0.72591 0.57922 0.74147 1.00000
  P2 P 0.27409 0.07922 0.75853 1.00000
  P3 P 0.27409 0.42078 0.25853 1.00000
  P4 P 0.72591 0.92078 0.24147 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  S1 S 0.19631 0.92525 0.69170 1.00000
  S2 S 0.80369 0.42525 0.80830 1.00000
  S3 S 0.80369 0.07475 0.30830 1.00000
  S4 S 0.19631 0.57475 0.19170 1.00000
  S5 S 0.73074 0.60537 0.52726 1.00000
  S6 S 0.26926 0.10537 0.97274 1.00000
  S7 S 0.26926 0.39463 0.47274 1.00000
  S8 S 0.73074 0.89463 0.02726 1.00000
  S9 S 0.95472 0.84770 0.35733 1.00000
  S10 S 0.04528 0.34770 0.14267 1.00000
  S11 S 0.04528 0.15230 0.64267 1.00000
  S12 S 0.95472 0.65230 0.85733 1.00000
  S13 S 0.47994 0.62244 0.81551 1.00000
  S14 S 0.52006 0.12244 0.68449 1.00000
  S15 S 0.52006 0.37756 0.18449 1.00000
  S16 S 0.47994 0.87756 0.31551 1.00000

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