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K2AlOF5

Alexandria ALEX

Alex-ID: agm005526041 · 空间群: Cmcm (#63)

基础信息

化学式
K2AlOF5
Alex-ID
agm005526041
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
282.47
ų
晶胞参数 a
6.1835
Å
晶胞参数 b
6.1835
Å
晶胞参数 c
7.5085
Å
α 角
90.00
°
β 角
90.00
°
γ 角
100.30
°

组成

元素组成(原子分数)
组成信息
化学式
K2AlOF5
K
4.00 · 22.2%
Al
2.00 · 11.1%
O
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2823
eV/atom
形成能
-2.9072
eV/atom
校正后总能量
-88.3514
eV
原始总能量
-86.9468
eV

电子结构

间接带隙
1.1772
eV
直接带隙
1.2134
eV
费米能级态密度
-0.0107
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D5_123_spg63

分解产物

K5Al3F14 KO12 O2F K3AlF6

计算时间

2023-08-12 20:27:02

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: agm005526041).

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 agm005526041
data_agm005526041
_cell_length_a     6.18347
_cell_length_b     6.18347
_cell_length_c     7.50847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.29520
_cell_volume       282.46709
_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 0.04930 0.49871 0.25000 1.00000
  K2 K 0.50129 0.95070 0.75000 1.00000
  K3 K 0.95070 0.50129 0.75000 1.00000
  K4 K 0.49871 0.04930 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  O1 O 0.59885 0.59885 0.25000 1.00000
  O2 O 0.40115 0.40115 0.75000 1.00000
  F1 F 0.80943 0.19057 0.50000 1.00000
  F2 F 0.80943 0.19057 0.00000 1.00000
  F3 F 0.19057 0.80943 0.50000 1.00000
  F4 F 0.19057 0.80943 0.00000 1.00000
  F5 F 0.22820 0.22820 0.48075 1.00000
  F6 F 0.77180 0.77180 0.51925 1.00000
  F7 F 0.22820 0.22820 0.01925 1.00000
  F8 F 0.77180 0.77180 0.98075 1.00000
  F9 F 0.98235 0.98235 0.25000 1.00000
  F10 F 0.01765 0.01765 0.75000 1.00000
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