导航

HEAS Data Platform · 材料科学计算数据库

KLiO

Alexandria ALEX

Alex-ID: agm002158596 · 空间群: Pnma (#62)

基础信息

化学式
KLiO
Alex-ID
agm002158596
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
190.00
ų
晶胞参数 a
3.4945
Å
晶胞参数 b
6.3444
Å
晶胞参数 c
8.5701
Å
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
KLiO
K
4.00 · 33.3%
O
4.00 · 33.3%
Li
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0107
eV/atom
形成能
-1.6466
eV/atom
校正后总能量
-51.6564
eV
原始总能量
-48.8473
eV

电子结构

间接带隙
2.5021
eV
直接带隙
2.5181
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

K2O Li2O

计算时间

2018-06-13 17:14:16

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: agm002158596).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002158596
data_agm002158596
_cell_length_a     3.49449
_cell_length_b     6.34443
_cell_length_c     8.57012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.00463
_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 0.25000 0.49917 0.32237 1.00000
  K2 K 0.75000 0.50083 0.67763 1.00000
  K3 K 0.25000 0.99917 0.17763 1.00000
  K4 K 0.75000 0.00083 0.82237 1.00000
  O1 O 0.25000 0.30494 0.94570 1.00000
  O2 O 0.75000 0.19506 0.44570 1.00000
  O3 O 0.25000 0.80494 0.55430 1.00000
  O4 O 0.75000 0.69506 0.05430 1.00000
  Li1 Li 0.75000 0.39177 0.00141 1.00000
  Li2 Li 0.25000 0.10823 0.50141 1.00000
  Li3 Li 0.75000 0.89177 0.49859 1.00000
  Li4 Li 0.25000 0.60823 0.99859 1.00000
获取直接链接