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K2Li3TcF12

Alexandria ALEX

Alex-ID: agm004497779 · 空间群: R-3m (#166)

基础信息

化学式
K2Li3TcF12
Alex-ID
agm004497779
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
285.36
ų
晶胞参数 a
7.8739
Å
晶胞参数 b
7.8739
Å
晶胞参数 c
7.8739
Å
α 角
52.61
°
β 角
52.61
°
γ 角
52.61
°

组成

元素组成(原子分数)
组成信息
化学式
K2Li3TcF12
K
2.00 · 11.1%
Li
3.00 · 16.7%
Tc
1.00 · 5.6%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1302
eV/atom
形成能
-2.5382
eV/atom
校正后总能量
-81.0453
eV
原始总能量
-81.0453
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.2036
总磁矩
3.2638
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

K2TcF7 KF3 TcF6 LiF

计算时间

2022-06-20 05:26:10.816108

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: agm004497779).

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 agm004497779
data_agm004497779
_cell_length_a     7.87390
_cell_length_b     7.87390
_cell_length_c     7.87390
_cell_angle_alpha  52.61417
_cell_angle_beta   52.61417
_cell_angle_gamma  52.61417
_cell_volume       285.35650
_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 0.58418 0.58418 0.58418 1.00000
  K2 K 0.41582 0.41582 0.41582 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  F1 F 0.32774 0.32774 0.92156 1.00000
  F2 F 0.92363 0.92363 0.31014 1.00000
  F3 F 0.31014 0.92363 0.92363 1.00000
  F4 F 0.92156 0.32774 0.32774 1.00000
  F5 F 0.92363 0.31014 0.92363 1.00000
  F6 F 0.32774 0.92156 0.32774 1.00000
  F7 F 0.67226 0.67226 0.07844 1.00000
  F8 F 0.07637 0.07637 0.68986 1.00000
  F9 F 0.68986 0.07637 0.07637 1.00000
  F10 F 0.07844 0.67226 0.67226 1.00000
  F11 F 0.07637 0.68986 0.07637 1.00000
  F12 F 0.67226 0.07844 0.67226 1.00000
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