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K2UF7

Alexandria ALEX

Alex-ID: agm013689342 · 空间群: C2/c (#15)

基础信息

化学式
K2UF7
Alex-ID
agm013689342
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
388.81
ų
晶胞参数 a
7.9029
Å
晶胞参数 b
7.9029
Å
晶胞参数 c
9.9283
Å
α 角
55.68
°
β 角
124.32
°
γ 角
125.91
°

组成

元素组成(原子分数)
组成信息
化学式
K2UF7
K
4.00 · 20.0%
U
2.00 · 10.0%
F
14.00 · 70.0%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-3.6450
eV/atom
校正后总能量
-119.7724
eV
原始总能量
-119.7723
eV

电子结构

间接带隙
0.4457
eV
直接带隙
0.4476
eV
费米能级态密度
1.4506
总磁矩
2.0049
μB

其他信息

原型 ID

AB2C7_11_spg15

分解产物

K3UF8 KUF6

计算时间

2024-12-26 15:27:15

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: agm013689342).

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 agm013689342
data_agm013689342
_cell_length_a     7.90295
_cell_length_b     7.90295
_cell_length_c     9.92832
_cell_angle_alpha  55.68299
_cell_angle_beta   124.31701
_cell_angle_gamma  125.90872
_cell_volume       388.81479
_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 0.60430 0.21815 0.29000 1.00000
  K2 K 0.78185 0.39570 0.79000 1.00000
  K3 K 0.21815 0.60430 0.21000 1.00000
  K4 K 0.39570 0.78185 0.71000 1.00000
  U1 U 0.86772 0.86772 0.25000 1.00000
  U2 U 0.13228 0.13228 0.75000 1.00000
  F1 F 0.63494 0.94987 0.22845 1.00000
  F2 F 0.05013 0.36506 0.72845 1.00000
  F3 F 0.24723 0.07101 0.01734 1.00000
  F4 F 0.23466 0.99320 0.36082 1.00000
  F5 F 0.56701 0.56701 0.25000 1.00000
  F6 F 0.92899 0.75277 0.51734 1.00000
  F7 F 0.99320 0.23466 0.13918 1.00000
  F8 F 0.00680 0.76534 0.86082 1.00000
  F9 F 0.07101 0.24723 0.48266 1.00000
  F10 F 0.43299 0.43299 0.75000 1.00000
  F11 F 0.76534 0.00680 0.63918 1.00000
  F12 F 0.75277 0.92899 0.98266 1.00000
  F13 F 0.94987 0.63494 0.27155 1.00000
  F14 F 0.36506 0.05013 0.77155 1.00000
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