KSrTa2O6F

Alexandria ALEX

Alex-ID: agm010898342 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

KSrTa2O6F

Alex-ID

agm010898342

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

345.04

Å³

晶胞参数 a

12.2515

晶胞参数 b

12.2515

晶胞参数 c

12.2515

α 角

161.73

β 角

143.17

γ 角

41.41

组成

元素组成（原子分数）

组成信息

化学式

KSrTa2O6F

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0141

eV/atom

形成能

-3.3965

eV/atom

校正后总能量

-190.0556

原始总能量

-181.6281

电子结构

间接带隙

2.5881

直接带隙

3.3171

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E6_20_spg71

分解产物

Sr3Ta4(O6F)2 KTaO3 SrF2

计算时间

2024-09-04 01:52:16.166654

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: agm010898342).

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 agm010898342
data_agm010898342
_cell_length_a     12.25154
_cell_length_b     12.25154
_cell_length_c     12.25154
_cell_angle_alpha  161.73078
_cell_angle_beta   143.17362
_cell_angle_gamma  41.40534
_cell_volume       345.04322
_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 0.23593 0.23593 0.00000 1.00000
  K2 K 0.76407 0.76407 0.00000 1.00000
  Sr1 Sr 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.35337 0.60621 0.74715 1.00000
  Ta2 Ta 0.85906 0.60621 0.25285 1.00000
  Ta3 Ta 0.64663 0.39379 0.25285 1.00000
  Ta4 Ta 0.14094 0.39379 0.74715 1.00000
  O1 O 0.04252 0.31591 0.72661 1.00000
  O2 O 0.07890 0.57890 0.50000 1.00000
  O3 O 0.66742 0.91568 0.75174 1.00000
  O4 O 0.41070 0.68409 0.72661 1.00000
  O5 O 0.83606 0.08432 0.75174 1.00000
  O6 O 0.95748 0.68409 0.27339 1.00000
  O7 O 0.92110 0.42110 0.50000 1.00000
  O8 O 0.40933 0.40933 0.00000 1.00000
  O9 O 0.58930 0.31591 0.27339 1.00000
  O10 O 0.16394 0.91568 0.24826 1.00000
  O11 O 0.33258 0.08432 0.24826 1.00000
  O12 O 0.59067 0.59067 0.00000 1.00000
  F1 F 0.26881 0.50000 0.76881 1.00000
  F2 F 0.73119 0.50000 0.23119 1.00000

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