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Ta2O6F

Alexandria ALEX

Alex-ID: agm097704366 · 空间群: P1 (#1)

基础信息

化学式
Ta2O6F
Alex-ID
agm097704366
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
111.53
ų
晶胞参数 a
3.8132
Å
晶胞参数 b
3.9460
Å
晶胞参数 c
7.5409
Å
α 角
85.61
°
β 角
80.73
°
γ 角
86.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2O6F
Ta
2.00 · 22.2%
O
6.00 · 66.7%
F
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1289
eV/atom
形成能
-2.7317
eV/atom
校正后总能量
-79.4599
eV
原始总能量
-75.2462
eV

电子结构

间接带隙
0.7892
eV
直接带隙
1.0507
eV
费米能级态密度
-0.0728
总磁矩
1.0339
μB

其他信息

原型 ID

AB2C6_909_spg71

分解产物

TaO2F Ta2O5 O2

计算时间

2025-04-07 04:04:08

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: agm097704366).

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 agm097704366
data_agm097704366
_cell_length_a     3.81324
_cell_length_b     3.94601
_cell_length_c     7.54087
_cell_angle_alpha  85.61387
_cell_angle_beta   80.72694
_cell_angle_gamma  86.60956
_cell_volume       111.53107
_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
  Ta1 Ta 0.87283 0.44361 0.90672 1.00000
  Ta2 Ta 0.99993 0.97467 0.54182 1.00000
  O1 O 0.36615 0.47838 0.95827 1.00000
  O2 O 0.48404 0.01185 0.57867 1.00000
  O3 O 0.85531 0.29177 0.29727 1.00000
  O4 O 0.95356 0.47562 0.63817 1.00000
  O5 O 0.84531 0.11909 0.15374 1.00000
  O6 O 0.90089 0.95382 0.83985 1.00000
  F1 F 0.22199 0.75120 0.33551 1.00000
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