K2Al2O2F9

Alexandria ALEX

Alex-ID: agm005265368 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K2Al2O2F9

Alex-ID

agm005265368

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

437.88

Å³

晶胞参数 a

12.6369

晶胞参数 b

3.7274

晶胞参数 c

9.2966

α 角

89.64

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

K2Al2O2F9

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.3300

eV/atom

形成能

-2.7502

eV/atom

校正后总能量

-147.2984

原始总能量

-144.4893

电子结构

间接带隙

0.8356

直接带隙

0.8446

费米能级态密度

-0.4811

总磁矩

9.7496

μB

其他信息

原型 ID

A2B2C2D9_24_spg14

分解产物

O2F KAlF4

计算时间

2023-05-14 09:12:22.756186

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: agm005265368).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005265368
data_agm005265368
_cell_length_a     12.63694
_cell_length_b     3.72736
_cell_length_c     9.29658
_cell_angle_alpha  89.63866
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.88257
_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 0.20148 0.00180 0.86238 1.00000
  K2 K 0.79852 0.99820 0.13762 1.00000
  K3 K 0.29852 0.00180 0.36238 1.00000
  K4 K 0.70148 0.99820 0.63762 1.00000
  Al1 Al 0.42934 0.49742 0.67476 1.00000
  Al2 Al 0.57066 0.50258 0.32524 1.00000
  Al3 Al 0.07066 0.49742 0.17476 1.00000
  Al4 Al 0.92934 0.50258 0.82524 1.00000
  O1 O 0.05339 0.30558 0.52597 1.00000
  O2 O 0.55339 0.69442 0.97403 1.00000
  O3 O 0.94661 0.69442 0.47403 1.00000
  O4 O 0.44661 0.30558 0.02597 1.00000
  F1 F 0.43372 0.99749 0.67350 1.00000
  F2 F 0.56628 0.00251 0.32650 1.00000
  F3 F 0.06628 0.99749 0.17350 1.00000
  F4 F 0.93372 0.00251 0.82650 1.00000
  F5 F 0.35800 0.50096 0.84387 1.00000
  F6 F 0.64200 0.49904 0.15613 1.00000
  F7 F 0.14200 0.50096 0.34387 1.00000
  F8 F 0.85800 0.49904 0.65613 1.00000
  F9 F 0.56071 0.49103 0.75714 1.00000
  F10 F 0.43929 0.50897 0.24286 1.00000
  F11 F 0.93929 0.49103 0.25714 1.00000
  F12 F 0.06071 0.50897 0.74286 1.00000
  F13 F 0.30772 0.49876 0.57995 1.00000
  F14 F 0.69228 0.50124 0.42005 1.00000
  F15 F 0.19228 0.49876 0.07995 1.00000
  F16 F 0.80772 0.50124 0.92005 1.00000
  F17 F 0.50000 0.50000 0.50000 1.00000
  F18 F 0.00000 0.50000 0.00000 1.00000

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