KPrSiS4

Alexandria ALEX

Alex-ID: agm019182007 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

KPrSiS4

Alex-ID

agm019182007

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

749.98

Å³

晶胞参数 a

6.5921

晶胞参数 b

6.7070

晶胞参数 c

16.9627

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KPrSiS4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8098

eV/atom

校正后总能量

-161.9511

原始总能量

-151.3357

电子结构

间接带隙

2.7380

直接带隙

2.7380

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_138_spg62

分解产物

KPrSiS4

计算时间

2025-01-29 10:25:16

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: agm019182007).

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 agm019182007
data_agm019182007
_cell_length_a     6.59210
_cell_length_b     6.70702
_cell_length_c     16.96273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       749.97913
_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 0.04208 0.99959 0.46547 1.00000
  K2 K 0.45792 0.00041 0.96547 1.00000
  K3 K 0.95792 0.49959 0.03453 1.00000
  K4 K 0.54208 0.50041 0.53453 1.00000
  Pr1 Pr 0.20896 0.02581 0.72518 1.00000
  Pr2 Pr 0.70896 0.47419 0.27482 1.00000
  Pr3 Pr 0.79104 0.52581 0.77482 1.00000
  Pr4 Pr 0.29104 0.97419 0.22518 1.00000
  Si1 Si 0.79055 0.00494 0.16060 1.00000
  Si2 Si 0.29055 0.49506 0.83940 1.00000
  Si3 Si 0.70945 0.99506 0.66060 1.00000
  Si4 Si 0.20945 0.50494 0.33940 1.00000
  S1 S 0.54428 0.49513 0.91505 1.00000
  S2 S 0.60998 0.74210 0.14519 1.00000
  S3 S 0.12107 0.54853 0.21910 1.00000
  S4 S 0.42314 0.73765 0.36307 1.00000
  S5 S 0.37893 0.45147 0.71910 1.00000
  S6 S 0.39002 0.24210 0.35481 1.00000
  S7 S 0.89002 0.25790 0.64519 1.00000
  S8 S 0.62107 0.95147 0.78090 1.00000
  S9 S 0.95572 0.50487 0.41505 1.00000
  S10 S 0.57686 0.23765 0.13693 1.00000
  S11 S 0.04428 0.00487 0.08495 1.00000
  S12 S 0.07686 0.26235 0.86307 1.00000
  S13 S 0.10998 0.75790 0.85481 1.00000
  S14 S 0.92314 0.76235 0.63693 1.00000
  S15 S 0.45572 0.99513 0.58495 1.00000
  S16 S 0.87893 0.04853 0.28090 1.00000

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