导航

HEAS Data Platform · 材料科学计算数据库

KLiCoF6

Alexandria ALEX

Alex-ID: agm005072040 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式
KLiCoF6
Alex-ID
agm005072040
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
271.18
ų
晶胞参数 a
5.2349
Å
晶胞参数 b
5.2349
Å
晶胞参数 c
9.8953
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
KLiCoF6
K
2.00 · 11.1%
Li
2.00 · 11.1%
Co
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0970
eV/atom
形成能
-2.4465
eV/atom
校正后总能量
-81.3640
eV
原始总能量
-77.6160
eV

电子结构

间接带隙
1.6681
eV
直接带隙
1.6724
eV
费米能级态密度
0.0000
总磁矩
2.0178
μB

其他信息

原型 ID

ABCD6_13_spg102

分解产物

KLiCoF6

计算时间

2022-08-07 22:13:37.565829

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: agm005072040).

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 agm005072040
data_agm005072040
_cell_length_a     5.23492
_cell_length_b     5.23492
_cell_length_c     9.89534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.17591
_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 0.50000 0.50000 0.49161 1.00000
  K2 K 0.00000 0.00000 0.99161 1.00000
  Li1 Li 0.50000 0.50000 0.13957 1.00000
  Li2 Li 0.00000 0.00000 0.63957 1.00000
  Co1 Co 0.50000 0.50000 0.83589 1.00000
  Co2 Co 0.00000 0.00000 0.33589 1.00000
  F1 F 0.16034 0.83966 0.47754 1.00000
  F2 F 0.83966 0.16034 0.47754 1.00000
  F3 F 0.33966 0.33966 0.97754 1.00000
  F4 F 0.66034 0.66034 0.97754 1.00000
  F5 F 0.18263 0.81737 0.21100 1.00000
  F6 F 0.81737 0.18263 0.21100 1.00000
  F7 F 0.31737 0.31737 0.71100 1.00000
  F8 F 0.68263 0.68263 0.71100 1.00000
  F9 F 0.74120 0.25880 0.82792 1.00000
  F10 F 0.25880 0.74120 0.82792 1.00000
  F11 F 0.75880 0.75880 0.32792 1.00000
  F12 F 0.24120 0.24120 0.32792 1.00000
获取直接链接