K2LiPrF6

Alexandria ALEX

Alex-ID: agm004969986 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2LiPrF6

Alex-ID

agm004969986

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

331.86

Å³

晶胞参数 a

6.1454

晶胞参数 b

6.2015

晶胞参数 c

8.7080

α 角

90.00

β 角

90.56

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2LiPrF6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0868

eV/atom

形成能

-3.5370

eV/atom

校正后总能量

-105.5914

原始总能量

-105.5914

电子结构

间接带隙

6.7103

直接带隙

6.7604

费米能级态密度

0.0000

总磁矩

0.2352

μB

其他信息

原型 ID

ABC2D6_1462_spg128

分解产物

K5Li2PrF10 KPrF4 LiF

计算时间

2022-07-26 15:13:53.112382

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: agm004969986).

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 agm004969986
data_agm004969986
_cell_length_a     6.14544
_cell_length_b     6.20154
_cell_length_c     8.70800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.55895
_cell_angle_gamma  90.00000
_cell_volume       331.85644
_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 0.00864 0.96539 0.24849 1.00000
  K2 K 0.50864 0.53461 0.74849 1.00000
  K3 K 0.99136 0.03461 0.75151 1.00000
  K4 K 0.49136 0.46539 0.25151 1.00000
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  F1 F 0.27989 0.70434 0.03764 1.00000
  F2 F 0.77989 0.79566 0.53764 1.00000
  F3 F 0.72011 0.29566 0.96236 1.00000
  F4 F 0.22011 0.20434 0.46236 1.00000
  F5 F 0.29746 0.71982 0.46247 1.00000
  F6 F 0.79746 0.78018 0.96247 1.00000
  F7 F 0.70254 0.28018 0.53753 1.00000
  F8 F 0.20254 0.21982 0.03753 1.00000
  F9 F 0.92811 0.52034 0.24027 1.00000
  F10 F 0.42811 0.97966 0.74027 1.00000
  F11 F 0.07189 0.47966 0.75973 1.00000
  F12 F 0.57189 0.02034 0.25973 1.00000

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