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K2LiZnF5

Alexandria ALEX

Alex-ID: agm005146192 · 空间群: Cmc2_1 (#36)

基础信息

化学式
K2LiZnF5
Alex-ID
agm005146192
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
273.68
ų
晶胞参数 a
3.3601
Å
晶胞参数 b
7.6002
Å
晶胞参数 c
10.9888
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.77
°

组成

元素组成(原子分数)
组成信息
化学式
K2LiZnF5
K
4.00 · 22.2%
Li
2.00 · 11.1%
Zn
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0447
eV/atom
形成能
-2.9021
eV/atom
校正后总能量
-77.2359
eV
原始总能量
-77.2359
eV

电子结构

间接带隙
4.8859
eV
直接带隙
4.8881
eV
费米能级态密度
0.0000
总磁矩
0.0255
μB

其他信息

原型 ID

ABC2D5_219_spg36

分解产物

K2ZnF4 LiF

计算时间

2023-01-09 12:07:11.165475

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: agm005146192).

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 agm005146192
data_agm005146192
_cell_length_a     3.36010
_cell_length_b     7.60018
_cell_length_c     10.98880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.77094
_cell_volume       273.68245
_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 0.86943 0.73887 0.81047 1.00000
  K2 K 0.10187 0.20374 0.67837 1.00000
  K3 K 0.13057 0.26113 0.31047 1.00000
  K4 K 0.89813 0.79626 0.17837 1.00000
  Li1 Li 0.56207 0.12414 0.94375 1.00000
  Li2 Li 0.43793 0.87586 0.44375 1.00000
  Zn1 Zn 0.79010 0.58021 0.52134 1.00000
  Zn2 Zn 0.20990 0.41979 0.02134 1.00000
  F1 F 0.34165 0.68331 0.00308 1.00000
  F2 F 0.69118 0.38236 0.89817 1.00000
  F3 F 0.50317 0.00634 0.79902 1.00000
  F4 F 0.28591 0.57183 0.64231 1.00000
  F5 F 0.92767 0.85534 0.52746 1.00000
  F6 F 0.65835 0.31669 0.50308 1.00000
  F7 F 0.30882 0.61764 0.39817 1.00000
  F8 F 0.49683 0.99366 0.29902 1.00000
  F9 F 0.71409 0.42817 0.14231 1.00000
  F10 F 0.07233 0.14466 0.02746 1.00000
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