KPrS14

Alexandria ALEX

Alex-ID: agm005757533 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

KPrS14

Alex-ID

agm005757533

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

971.58

Å³

晶胞参数 a

11.1155

晶胞参数 b

11.1155

晶胞参数 c

11.1155

α 角

127.72

β 角

105.32

γ 角

97.12

组成

元素组成（原子分数）

组成信息

化学式

KPrS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.1946

eV/atom

形成能

-0.7823

eV/atom

校正后总能量

-152.3747

原始总能量

-133.7978

电子结构

间接带隙

0.1711

直接带隙

0.1956

费米能级态密度

14.5250

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_134_spg74

分解产物

PrS2 KS12

计算时间

2023-07-23 14:02:29.022670

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: agm005757533).

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 agm005757533
data_agm005757533
_cell_length_a     11.11551
_cell_length_b     11.11551
_cell_length_c     11.11551
_cell_angle_alpha  127.71597
_cell_angle_beta   105.32108
_cell_angle_gamma  97.12443
_cell_volume       971.57766
_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 0.70082 0.25000 0.45082 1.00000
  K2 K 0.29918 0.75000 0.54918 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.71236 0.81781 0.89455 1.00000
  S2 S 0.28764 0.18219 0.10545 1.00000
  S3 S 0.42325 0.31781 0.10545 1.00000
  S4 S 0.57675 0.68219 0.89455 1.00000
  S5 S 0.09311 0.42815 0.66496 1.00000
  S6 S 0.90689 0.57185 0.33504 1.00000
  S7 S 0.26319 0.92815 0.33504 1.00000
  S8 S 0.73681 0.07185 0.66496 1.00000
  S9 S 0.16551 0.36335 0.80216 1.00000
  S10 S 0.83449 0.63665 0.19784 1.00000
  S11 S 0.06120 0.86335 0.19784 1.00000
  S12 S 0.93880 0.13665 0.80216 1.00000
  S13 S 0.68350 0.09443 0.05117 1.00000
  S14 S 0.31650 0.36767 0.41093 1.00000
  S15 S 0.54326 0.59443 0.41093 1.00000
  S16 S 0.45674 0.86767 0.05117 1.00000
  S17 S 0.31650 0.90557 0.94883 1.00000
  S18 S 0.68350 0.63233 0.58907 1.00000
  S19 S 0.45674 0.40557 0.58907 1.00000
  S20 S 0.54326 0.13233 0.94883 1.00000
  S21 S 0.28885 0.71038 0.23179 1.00000
  S22 S 0.71115 0.94294 0.42153 1.00000
  S23 S 0.97859 0.21038 0.42153 1.00000
  S24 S 0.02141 0.44294 0.23179 1.00000
  S25 S 0.71115 0.28962 0.76821 1.00000
  S26 S 0.28885 0.05706 0.57847 1.00000
  S27 S 0.02141 0.78962 0.57847 1.00000
  S28 S 0.97859 0.55706 0.76821 1.00000

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