KLi2(HO)3

Alexandria ALEX

Alex-ID: agm005287555 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KLi2(HO)3

Alex-ID

agm005287555

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

210.08

Å³

晶胞参数 a

5.6786

晶胞参数 b

5.2042

晶胞参数 c

7.1093

α 角

89.19

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

KLi2(HO)3

2.00 · 11.1%

4.00 · 22.2%

6.00 · 33.3%

能量与稳定性

凸包上方能量

0.4743

eV/atom

形成能

-1.2946

eV/atom

校正后总能量

-82.3503

原始总能量

-78.1365

电子结构

间接带隙

2.6317

直接带隙

2.6317

费米能级态密度

0.0000

总磁矩

0.1495

μB

其他信息

原型 ID

AB2C3D3_49_spg11

分解产物

KLi2(HO)3

计算时间

2023-05-07 14:18:32.614246

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: agm005287555).

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 agm005287555
data_agm005287555
_cell_length_a     5.67862
_cell_length_b     5.20424
_cell_length_c     7.10929
_cell_angle_alpha  89.19151
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.07948
_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 0.75000 0.22540 0.51405 1.00000
  K2 K 0.25000 0.77460 0.48595 1.00000
  Li1 Li 0.45088 0.35592 0.13132 1.00000
  Li2 Li 0.04912 0.35592 0.13132 1.00000
  Li3 Li 0.54912 0.64408 0.86868 1.00000
  Li4 Li 0.95088 0.64408 0.86868 1.00000
  H1 H 0.75000 0.82444 0.20964 1.00000
  H2 H 0.25000 0.17556 0.79036 1.00000
  H3 H 0.75000 0.78056 0.31174 1.00000
  H4 H 0.25000 0.21944 0.68826 1.00000
  H5 H 0.25000 0.77901 0.06423 1.00000
  H6 H 0.75000 0.22099 0.93577 1.00000
  O1 O 0.25000 0.08655 0.20275 1.00000
  O2 O 0.75000 0.91345 0.79725 1.00000
  O3 O 0.25000 0.28624 0.36039 1.00000
  O4 O 0.25000 0.61859 0.99248 1.00000
  O5 O 0.75000 0.71376 0.63961 1.00000
  O6 O 0.75000 0.38141 0.00752 1.00000

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